N,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide

C25H29Cl2N5O — CID 142251588

IUPACN,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide
SMILESCN(Cc1cncn1C)C1CCN(C(=O)N(Cc2cccc(Cl)c2)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C25H29Cl2N5O/c1-29(16-24-13-28-18-30(24)2)23-9-10-31(17-23)25(33)32(14-19-5-3-7-21(26)11-19)15-20-6-4-8-22(27)12-20/h3-8,11-13,18,23H,9-10,14-17H2,1-2H3
InChIKeyOKVDBNOGVPPIME-UHFFFAOYSA-N
MW486.45 g/mol
LogP5.06
Rot. Bonds7

About N,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide

N,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide (PubChem CID 142251588) has the molecular formula C25H29Cl2N5O and a molecular weight of 486.45 g/mol. Its IUPAC name is N,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide
PubChem CID142251588
Molecular FormulaC25H29Cl2N5O
Molecular Weight486.45 g/mol
Exact Mass485.17
IUPAC NameN,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide
SMILESCN(Cc1cncn1C)C1CCN(C(=O)N(Cc2cccc(Cl)c2)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C25H29Cl2N5O/c1-29(16-24-13-28-18-30(24)2)23-9-10-31(17-23)25(33)32(14-19-5-3-7-21(26)11-19)15-20-6-4-8-22(27)12-20/h3-8,11-13,18,23H,9-10,14-17H2,1-2H3
InChIKeyOKVDBNOGVPPIME-UHFFFAOYSA-N
XLogP5.06
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis[(3-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 142251657
N-[(3-chlorophenyl)methyl]-N-methylcyclopropanamine
CID 130877387
1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane
CID 142251547
4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672699
N-[(3-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)morpholine-4-carboxamide
CID 1248220
2-[(3-chlorophenyl)methyl-ethylamino]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55827589
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid
CID 143151185
3-[benzyl(methyl)amino]-N-ethyl-N-propan-2-ylpyrrolidine-1-carboxamide
CID 136531482
5-[[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 77080163
1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 110099349
1-[(3-chlorophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720767
N-[(3-chlorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-N-propylpentanamide
CID 50970042

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide?
The IUPAC name of N,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide (CID 142251588) is N,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide.
What is the SMILES notation for N,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide?
The canonical SMILES for N,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide is CN(Cc1cncn1C)C1CCN(C(=O)N(Cc2cccc(Cl)c2)Cc2cccc(Cl)c2)C1.
What is the InChIKey of N,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide?
The InChIKey is OKVDBNOGVPPIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O/c1-29(16-24-13-28-18-30(24)2)23-9-10-31(17-23)25(33)32(14-19-5-3-7-21(26)11-19)15-20-6-4-8-22(27)12-20/h3-8,11-13,18,23H,9-10,14-17H2,1-2H3.
What are the key properties of N,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide?
N,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 142251588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).