benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride

C129H148Cl5N15O15 — CID 169430513

IUPACbenzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.Cl.ClCCNCCCl.N#CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.N#CCc1ccccc1.NC(=O)C1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.NC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)N(CCCl)CCCl
InChIInChI=1S/C27H29N3O4.C20H22N2O3.C20H20N2O2.C19H23N3O2.C19H22N2O2.C12H15Cl2NO2.C8H7N.C4H9Cl2N.ClH/c1-2-33-25(31)22-18-28-24(29-19-22)17-27(23-11-7-4-8-12-23)13-15-30(16-14-27)26(32)34-20-21-9-5-3-6-10-21;21-18(23)20(17-9-5-2-6-10-17)11-13-22(14-12-20)19(24)25-15-16-7-3-1-4-8-16;21-16-20(18-9-5-2-6-10-18)11-13-22(14-12-20)19(23)24-15-17-7-3-1-4-8-17;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16;20-19(17-9-5-2-6-10-17)11-13-21(14-12-19)18(22)23-15-16-7-3-1-4-8-16;13-6-8-15(9-7-14)12(16)17-10-11-4-2-1-3-5-11;9-7-6-8-4-2-1-3-5-8;5-1-3-7-4-2-6;/h3-12,18-19H,2,13-17,20H2,1H3;1-10H,11-15H2,(H2,21,23);1-10H,11-15H2;3-7,13-14,20H,2,8-12H2,1H3;1-10H,11-15,20H2;1-5H,6-10H2;1-5H,6H2;7H,1-4H2;1H
InChIKeyNOPMEZWYSXICQQ-UHFFFAOYSA-N
MW2325.96 g/mol
LogP23.41
Rot. Bonds33

About benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride

benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride (PubChem CID 169430513) has the molecular formula C129H148Cl5N15O15 and a molecular weight of 2325.96 g/mol. Its IUPAC name is benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride
PubChem CID169430513
Molecular FormulaC129H148Cl5N15O15
Molecular Weight2325.96 g/mol
Exact Mass2321.97
IUPAC Namebenzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.Cl.ClCCNCCCl.N#CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.N#CCc1ccccc1.NC(=O)C1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.NC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)N(CCCl)CCCl
InChIInChI=1S/C27H29N3O4.C20H22N2O3.C20H20N2O2.C19H23N3O2.C19H22N2O2.C12H15Cl2NO2.C8H7N.C4H9Cl2N.ClH/c1-2-33-25(31)22-18-28-24(29-19-22)17-27(23-11-7-4-8-12-23)13-15-30(16-14-27)26(32)34-20-21-9-5-3-6-10-21;21-18(23)20(17-9-5-2-6-10-17)11-13-22(14-12-20)19(24)25-15-16-7-3-1-4-8-16;21-16-20(18-9-5-2-6-10-18)11-13-22(14-12-20)19(23)24-15-17-7-3-1-4-8-17;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16;20-19(17-9-5-2-6-10-17)11-13-21(14-12-19)18(22)23-15-16-7-3-1-4-8-16;13-6-8-15(9-7-14)12(16)17-10-11-4-2-1-3-5-11;9-7-6-8-4-2-1-3-5-8;5-1-3-7-4-2-6;/h3-12,18-19H,2,13-17,20H2,1H3;1-10H,11-15H2,(H2,21,23);1-10H,11-15H2;3-7,13-14,20H,2,8-12H2,1H3;1-10H,11-15,20H2;1-5H,6-10H2;1-5H,6H2;7H,1-4H2;1H
InChIKeyNOPMEZWYSXICQQ-UHFFFAOYSA-N
XLogP23.41
TPSA392.61 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002325.96
LogP ≤ 523.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride?
The IUPAC name of benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride (CID 169430513) is benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride.
What is the SMILES notation for benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride?
The canonical SMILES for benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride is CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.Cl.ClCCNCCCl.N#CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.N#CCc1ccccc1.NC(=O)C1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.NC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)N(CCCl)CCCl.
What is the InChIKey of benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride?
The InChIKey is NOPMEZWYSXICQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4.C20H22N2O3.C20H20N2O2.C19H23N3O2.C19H22N2O2.C12H15Cl2NO2.C8H7N.C4H9Cl2N.ClH/c1-2-33-25(31)22-18-28-24(29-19-22)17-27(23-11-7-4-8-12-23)13-15-30(16-14-27)26(32)34-20-21-9-5-3-6-10-21;21-18(23)20(17-9-5-2-6-10-17)11-13-22(14-12-20)19(24)25-15-16-7-3-1-4-8-16;21-16-20(18-9-5-2-6-10-18)11-13-22(14-12-20)19(23)24-15-17-7-3-1-4-8-17;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16;20-19(17-9-5-2-6-10-17)11-13-21(14-12-19)18(22)23-15-16-7-3-1-4-8-16;13-6-8-15(9-7-14)12(16)17-10-11-4-2-1-3-5-11;9-7-6-8-4-2-1-3-5-8;5-1-3-7-4-2-6;/h3-12,18-19H,2,13-17,20H2,1H3;1-10H,11-15H2,(H2,21,23);1-10H,11-15H2;3-7,13-14,20H,2,8-12H2,1H3;1-10H,11-15,20H2;1-5H,6-10H2;1-5H,6H2;7H,1-4H2;1H.
What are the key properties of benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride?
benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride has a molecular weight of 2325.96 g/mol, XLogP of 23.41, 33 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride is sourced from PubChem (CID 169430513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).