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-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride

C130H150Cl6N14O15 — CID 159224769

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-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride

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-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride (PubChem CID 159224769) has the molecular formula C130H150Cl6N14O15 and a molecular weight of 2361.43 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-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride.

Molecular Properties

• Compound Name: 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-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride
• PubChem CID: 159224769
• Molecular Formula: C130H150Cl6N14O15
• Molecular Weight: 2361.43 g/mol
• Exact Mass: 2356.95
• IUPAC Name: 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-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride
• SMILES: CCOC(=O)c1cnc(CC2(c3ccccc3)CCCCC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.Cl.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
• InChI: InChI=1S/C27H29N3O4.C20H22N2O3.C20H20N2O2.C20H24N2O2.C19H22N2O2.C12H15Cl2NO2.C8H7N.C4H9Cl2N.2ClH/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;1-2-24-19(23)16-14-21-18(22-15-16)13-20(11-7-4-8-12-20)17-9-5-3-6-10-17;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;3,5-6,9-10,14-15H,2,4,7-8,11-13H2,1H3;1-10H,11-15,20H2;1-5H,6-10H2;1-5H,6H2;7H,1-4H2;2*1H
• InChIKey: JUNBMRMERSSKJM-UHFFFAOYSA-N
• XLogP: 25.41
• TPSA: 380.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2361.43
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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'}

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-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride?

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-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride (CID 159224769) 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-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride.

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-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride?

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-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride is CCOC(=O)c1cnc(CC2(c3ccccc3)CCCCC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.Cl.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-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride?

The InChIKey is JUNBMRMERSSKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4.C20H22N2O3.C20H20N2O2.C20H24N2O2.C19H22N2O2.C12H15Cl2NO2.C8H7N.C4H9Cl2N.2ClH/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;1-2-24-19(23)16-14-21-18(22-15-16)13-20(11-7-4-8-12-20)17-9-5-3-6-10-17;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;3,5-6,9-10,14-15H,2,4,7-8,11-13H2,1H3;1-10H,11-15,20H2;1-5H,6-10H2;1-5H,6H2;7H,1-4H2;2*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-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride?

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-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride has a molecular weight of 2361.43 g/mol, XLogP of 25.41, 33 rotatable bonds, 3 hydrogen bond donors, and 23 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-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride is sourced from PubChem (CID 159224769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).