1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one

C20H25N3O — CID 41494700

IUPAC1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one
SMILESCCC[C@H](NCc1ccc2c(c1)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C20H25N3O/c1-4-8-17(16-9-6-5-7-10-16)21-14-15-11-12-18-19(13-15)23(3)20(24)22(18)2/h5-7,9-13,17,21H,4,8,14H2,1-3H3/t17-/m0/s1
InChIKeyDBENSXQUUYTFGK-KRWDZBQOSA-N
MW323.44 g/mol
LogP3.51
Rot. Bonds6

About 1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one

1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one (PubChem CID 41494700) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one
PubChem CID41494700
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one
SMILESCCC[C@H](NCc1ccc2c(c1)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C20H25N3O/c1-4-8-17(16-9-6-5-7-10-16)21-14-15-11-12-18-19(13-15)23(3)20(24)22(18)2/h5-7,9-13,17,21H,4,8,14H2,1-3H3/t17-/m0/s1
InChIKeyDBENSXQUUYTFGK-KRWDZBQOSA-N
XLogP3.51
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylbutan-1-amine
CID 17156616
N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine
CID 43222005
1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one
CID 95132562
N-[(4-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156102
1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one
CID 46981978
1-phenyl-N-(pyridin-4-ylmethyl)butan-1-amine;hydrochloride
CID 17155648
5-[(tert-butylamino)methyl]-1,3-dimethylbenzimidazol-2-one
CID 6472192
1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-propylurea
CID 110775432
1,3-dimethyl-6-[(1-phenylpropylamino)methyl]pyrimidine-2,4-dione
CID 62305734
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17155694
N-(3,3-diphenylpropyl)-1-phenylbutan-1-amine
CID 20642754
5-[(1S)-1-hydroxy-2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51988160

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one (CID 41494700) is 1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one is CCC[C@H](NCc1ccc2c(c1)n(C)c(=O)n2C)c1ccccc1.
What is the InChIKey of 1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one?
The InChIKey is DBENSXQUUYTFGK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O/c1-4-8-17(16-9-6-5-7-10-16)21-14-15-11-12-18-19(13-15)23(3)20(24)22(18)2/h5-7,9-13,17,21H,4,8,14H2,1-3H3/t17-/m0/s1.
What are the key properties of 1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one?
1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one has a molecular weight of 323.44 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one is sourced from PubChem (CID 41494700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).