4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide

C39H44N4O3 — CID 22380560

IUPAC4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Cc2ccccc2OCCN2CCC(n3c(=O)n(Cc4ccccc4)c4ccccc43)CC2)cc1
InChIInChI=1S/C39H44N4O3/c1-3-41(4-2)38(44)32-20-18-30(19-21-32)28-33-14-8-11-17-37(33)46-27-26-40-24-22-34(23-25-40)43-36-16-10-9-15-35(36)42(39(43)45)29-31-12-6-5-7-13-31/h5-21,34H,3-4,22-29H2,1-2H3
InChIKeyVVOHQQKQXXDBPM-UHFFFAOYSA-N
MW616.81 g/mol
LogP6.64
Rot. Bonds12

About 4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide

4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide (PubChem CID 22380560) has the molecular formula C39H44N4O3 and a molecular weight of 616.81 g/mol. Its IUPAC name is 4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide
PubChem CID22380560
Molecular FormulaC39H44N4O3
Molecular Weight616.81 g/mol
Exact Mass616.34
IUPAC Name4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Cc2ccccc2OCCN2CCC(n3c(=O)n(Cc4ccccc4)c4ccccc43)CC2)cc1
InChIInChI=1S/C39H44N4O3/c1-3-41(4-2)38(44)32-20-18-30(19-21-32)28-33-14-8-11-17-37(33)46-27-26-40-24-22-34(23-25-40)43-36-16-10-9-15-35(36)42(39(43)45)29-31-12-6-5-7-13-31/h5-21,34H,3-4,22-29H2,1-2H3
InChIKeyVVOHQQKQXXDBPM-UHFFFAOYSA-N
XLogP6.64
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide
CID 12050400
N,N-diethyl-3-[[2-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]benzamide
CID 22380732
4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide
CID 22380641
N,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide
CID 22380721
1-[2-(2-benzylphenoxy)ethyl]-4-ethylpiperazine
CID 2960969
1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one
CID 174229465
[(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate
CID 25191964
1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid
CID 2961060
4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
CID 43628513
1-[2-(2-benzylphenoxy)ethyl]-4-[(2,6-dimethoxyphenyl)methyl]piperazine
CID 139743298
N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
CID 50815625
N-hydroxy-4-[[3-(1-methylpiperidin-4-yl)-2,4-dioxoquinazolin-1-yl]methyl]benzamide
CID 150096934

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide (CID 22380560) is 4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(Cc2ccccc2OCCN2CCC(n3c(=O)n(Cc4ccccc4)c4ccccc43)CC2)cc1.
What is the InChIKey of 4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide?
The InChIKey is VVOHQQKQXXDBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N4O3/c1-3-41(4-2)38(44)32-20-18-30(19-21-32)28-33-14-8-11-17-37(33)46-27-26-40-24-22-34(23-25-40)43-36-16-10-9-15-35(36)42(39(43)45)29-31-12-6-5-7-13-31/h5-21,34H,3-4,22-29H2,1-2H3.
What are the key properties of 4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide?
4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide has a molecular weight of 616.81 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 22380560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).