1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid

C74H82Cl4N6O8 — CID 123703993

IUPAC1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid
SMILESCC(Cl)OC(=O)Cl.CC1CN(C(c2ccccc2)c2ccccc2)C1.ClCCl.O=C(O)c1ccc(-c2ccccc2)cc1.O=C(OCc1ccccc1)N1CCN(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1.O=C(OCc1ccccc1)N1CCNCC1
InChIInChI=1S/C28H31N3O2.C17H19N.C13H10O2.C12H16N2O2.C3H4Cl2O2.CH2Cl2/c32-28(33-22-23-10-4-1-5-11-23)30-18-16-29(17-19-30)26-20-31(21-26)27(24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-14-12-18(13-14)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;1-2(4)7-3(5)6;2-1-3/h1-15,26-27H,16-22H2;2-11,14,17H,12-13H2,1H3;1-9H,(H,14,15);1-5,13H,6-10H2;2H,1H3;1H2
InChIKeyFDVPEBUDYOXHFS-UHFFFAOYSA-N
MW1325.32 g/mol
LogP15.79
Rot. Bonds14

About 1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid

1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid (PubChem CID 123703993) has the molecular formula C74H82Cl4N6O8 and a molecular weight of 1325.32 g/mol. Its IUPAC name is 1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid.

Molecular Properties

Compound Name1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid
PubChem CID123703993
Molecular FormulaC74H82Cl4N6O8
Molecular Weight1325.32 g/mol
Exact Mass1322.49
IUPAC Name1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid
SMILESCC(Cl)OC(=O)Cl.CC1CN(C(c2ccccc2)c2ccccc2)C1.ClCCl.O=C(O)c1ccc(-c2ccccc2)cc1.O=C(OCc1ccccc1)N1CCN(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1.O=C(OCc1ccccc1)N1CCNCC1
InChIInChI=1S/C28H31N3O2.C17H19N.C13H10O2.C12H16N2O2.C3H4Cl2O2.CH2Cl2/c32-28(33-22-23-10-4-1-5-11-23)30-18-16-29(17-19-30)26-20-31(21-26)27(24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-14-12-18(13-14)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;1-2(4)7-3(5)6;2-1-3/h1-15,26-27H,16-22H2;2-11,14,17H,12-13H2,1H3;1-9H,(H,14,15);1-5,13H,6-10H2;2H,1H3;1H2
InChIKeyFDVPEBUDYOXHFS-UHFFFAOYSA-N
XLogP15.79
TPSA144.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.32
LogP ≤ 515.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid?
The IUPAC name of 1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid (CID 123703993) is 1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid.
What is the SMILES notation for 1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid?
The canonical SMILES for 1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid is CC(Cl)OC(=O)Cl.CC1CN(C(c2ccccc2)c2ccccc2)C1.ClCCl.O=C(O)c1ccc(-c2ccccc2)cc1.O=C(OCc1ccccc1)N1CCN(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1.O=C(OCc1ccccc1)N1CCNCC1.
What is the InChIKey of 1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid?
The InChIKey is FDVPEBUDYOXHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2.C17H19N.C13H10O2.C12H16N2O2.C3H4Cl2O2.CH2Cl2/c32-28(33-22-23-10-4-1-5-11-23)30-18-16-29(17-19-30)26-20-31(21-26)27(24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-14-12-18(13-14)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;1-2(4)7-3(5)6;2-1-3/h1-15,26-27H,16-22H2;2-11,14,17H,12-13H2,1H3;1-9H,(H,14,15);1-5,13H,6-10H2;2H,1H3;1H2.
What are the key properties of 1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid?
1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid has a molecular weight of 1325.32 g/mol, XLogP of 15.79, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid is sourced from PubChem (CID 123703993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).