3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide

C29H34N4O4 — CID 17058166

IUPAC3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cccc(NCc2ccccc2OCC(O)c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C29H34N4O4/c1-19(2)16-31-28(35)21-9-7-10-23(14-21)30-17-22-8-5-6-11-27(22)37-18-26(34)20-12-13-24-25(15-20)33(4)29(36)32(24)3/h5-15,19,26,30,34H,16-18H2,1-4H3,(H,31,35)
InChIKeyBAIPBKCONRJTEL-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.99
Rot. Bonds10

About 3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide

3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide (PubChem CID 17058166) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide
PubChem CID17058166
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cccc(NCc2ccccc2OCC(O)c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C29H34N4O4/c1-19(2)16-31-28(35)21-9-7-10-23(14-21)30-17-22-8-5-6-11-27(22)37-18-26(34)20-12-13-24-25(15-20)33(4)29(36)32(24)3/h5-15,19,26,30,34H,16-18H2,1-4H3,(H,31,35)
InChIKeyBAIPBKCONRJTEL-UHFFFAOYSA-N
XLogP3.99
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-N-(2-methylpropyl)benzamide
CID 17058003
5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17208264
5-[(1R)-2-[4-[(benzylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089356
3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide
CID 17058200
N-(2-methylpropyl)-3-(pyridin-4-ylmethylamino)benzamide
CID 17057983
methyl 3-[(2-ethoxyphenyl)methylamino]benzoate
CID 43217510
2-[(2-methoxyphenyl)methylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248461
3-N-(2-ethylphenyl)-1-N-(2-methylpropyl)benzene-1,3-dicarboxamide
CID 109051337
5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51987306
N-ethyl-3-(2-methylpropylamino)benzamide
CID 43680721
1-N-[(2-methylphenyl)methyl]-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
CID 109051262
3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-N-(2-methylpropyl)benzamide
CID 17058010

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide (CID 17058166) is 3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1cccc(NCc2ccccc2OCC(O)c2ccc3c(c2)n(C)c(=O)n3C)c1.
What is the InChIKey of 3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide?
The InChIKey is BAIPBKCONRJTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-19(2)16-31-28(35)21-9-7-10-23(14-21)30-17-22-8-5-6-11-27(22)37-18-26(34)20-12-13-24-25(15-20)33(4)29(36)32(24)3/h5-15,19,26,30,34H,16-18H2,1-4H3,(H,31,35).
What are the key properties of 3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide?
3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide has a molecular weight of 502.62 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 17058166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).