1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate

C52H56Cl2N8O3 — CID 158648644

IUPAC1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate
SMILESCN(C(=O)n1cnc(-c2ccc(Cl)cc2)c1)C1CCN(Cc2ccccc2)CC1.CNC1CCN(Cc2ccccc2)CC1.O=C(Oc1ccccc1)n1cnc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H25ClN4O.C16H11ClN2O2.C13H20N2/c1-26(21-11-13-27(14-12-21)15-18-5-3-2-4-6-18)23(29)28-16-22(25-17-28)19-7-9-20(24)10-8-19;17-13-8-6-12(7-9-13)15-10-19(11-18-15)16(20)21-14-4-2-1-3-5-14;1-14-13-7-9-15(10-8-13)11-12-5-3-2-4-6-12/h2-10,16-17,21H,11-15H2,1H3;1-11H;2-6,13-14H,7-11H2,1H3
InChIKeyIBGWPMJSIIDFBX-UHFFFAOYSA-N
MW911.98 g/mol
LogP10.89
Rot. Bonds9

About 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate

1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate (PubChem CID 158648644) has the molecular formula C52H56Cl2N8O3 and a molecular weight of 911.98 g/mol. Its IUPAC name is 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate.

Molecular Properties

Compound Name1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate
PubChem CID158648644
Molecular FormulaC52H56Cl2N8O3
Molecular Weight911.98 g/mol
Exact Mass910.39
IUPAC Name1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate
SMILESCN(C(=O)n1cnc(-c2ccc(Cl)cc2)c1)C1CCN(Cc2ccccc2)CC1.CNC1CCN(Cc2ccccc2)CC1.O=C(Oc1ccccc1)n1cnc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H25ClN4O.C16H11ClN2O2.C13H20N2/c1-26(21-11-13-27(14-12-21)15-18-5-3-2-4-6-18)23(29)28-16-22(25-17-28)19-7-9-20(24)10-8-19;17-13-8-6-12(7-9-13)15-10-19(11-18-15)16(20)21-14-4-2-1-3-5-14;1-14-13-7-9-15(10-8-13)11-12-5-3-2-4-6-12/h2-10,16-17,21H,11-15H2,1H3;1-11H;2-6,13-14H,7-11H2,1H3
InChIKeyIBGWPMJSIIDFBX-UHFFFAOYSA-N
XLogP10.89
TPSA100.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.98
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-hydroxyphenyl)-N-methylimidazole-1-carboxamide;hydrobromide
CID 159011987
N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-sulfamoylphenyl)imidazole-1-carboxamide
CID 66683001
N-(1-benzylpiperidin-4-yl)-4-[3-(hydroxycarbamoyl)phenyl]-N-methylimidazole-1-carboxamide
CID 87105205
1-benzyl-4-ethylpiperidine;tert-butyl 4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[3-(1-phenoxycarbonylimidazol-4-yl)benzoyl]piperazine-1-carboxylate
CID 158992619
1-benzyl-4-ethylpiperidine;N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-N-methyl-4-[4-(2-phenylmethoxyacetyl)phenyl]imidazole-1-carboxamide;phenyl 4-[4-(2-phenylmethoxyacetyl)phenyl]imidazole-1-carboxylate
CID 161147463
4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 130385080
(Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate
CID 121393605
4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 130385085
bis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride
CID 157156754
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
N-cyclohexyl-N-methyl-4-[3-(phenylmethoxycarbamoyl)phenyl]imidazole-1-carboxamide
CID 87121267
(4-aminophenyl) 4-phenylimidazole-1-carboxylate
CID 145005774

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate?
The IUPAC name of 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate (CID 158648644) is 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate.
What is the SMILES notation for 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate?
The canonical SMILES for 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate is CN(C(=O)n1cnc(-c2ccc(Cl)cc2)c1)C1CCN(Cc2ccccc2)CC1.CNC1CCN(Cc2ccccc2)CC1.O=C(Oc1ccccc1)n1cnc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate?
The InChIKey is IBGWPMJSIIDFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O.C16H11ClN2O2.C13H20N2/c1-26(21-11-13-27(14-12-21)15-18-5-3-2-4-6-18)23(29)28-16-22(25-17-28)19-7-9-20(24)10-8-19;17-13-8-6-12(7-9-13)15-10-19(11-18-15)16(20)21-14-4-2-1-3-5-14;1-14-13-7-9-15(10-8-13)11-12-5-3-2-4-6-12/h2-10,16-17,21H,11-15H2,1H3;1-11H;2-6,13-14H,7-11H2,1H3.
What are the key properties of 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate?
1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate has a molecular weight of 911.98 g/mol, XLogP of 10.89, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate is sourced from PubChem (CID 158648644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).