5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one

C25H34N4O — CID 110154931

IUPAC5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCC(C)C[C@@H]1[C@H](Nc2ccccc2)CCCN1Cc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C25H34N4O/c1-18(2)15-23-21(26-20-9-6-5-7-10-20)11-8-14-29(23)17-19-12-13-22-24(16-19)28(4)25(30)27(22)3/h5-7,9-10,12-13,16,18,21,23,26H,8,11,14-15,17H2,1-4H3/t21-,23-/m1/s1
InChIKeyJNYRLLFEQKTYRX-FYYLOGMGSA-N
MW406.57 g/mol
LogP4.37
Rot. Bonds6

About 5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 110154931) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID110154931
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCC(C)C[C@@H]1[C@H](Nc2ccccc2)CCCN1Cc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C25H34N4O/c1-18(2)15-23-21(26-20-9-6-5-7-10-20)11-8-14-29(23)17-19-12-13-22-24(16-19)28(4)25(30)27(22)3/h5-7,9-10,12-13,16,18,21,23,26H,8,11,14-15,17H2,1-4H3/t21-,23-/m1/s1
InChIKeyJNYRLLFEQKTYRX-FYYLOGMGSA-N
XLogP4.37
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one with MolForge

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Related Compounds

(3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137209
1-benzyl-2-ethyl-N-methylpiperidin-3-amine
CID 83850528
3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122028646
(3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137306
(2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038742
1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one
CID 41494700
4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid
CID 114337900
1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one
CID 46981978
cis-(1R,2S)-1-N,2-N-diphenylcyclohexane-1,2-diamine
CID 142660752
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]cyclohexanecarboxamide
CID 110785342
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide
CID 40795104
N-(3-acetylphenyl)-4-[(2-methylpyrrolidin-1-yl)methyl]benzamide
CID 50980549

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one (CID 110154931) is 5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one is CC(C)C[C@@H]1[C@H](Nc2ccccc2)CCCN1Cc1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is JNYRLLFEQKTYRX-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H34N4O/c1-18(2)15-23-21(26-20-9-6-5-7-10-20)11-8-14-29(23)17-19-12-13-22-24(16-19)28(4)25(30)27(22)3/h5-7,9-10,12-13,16,18,21,23,26H,8,11,14-15,17H2,1-4H3/t21-,23-/m1/s1.
What are the key properties of 5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 406.57 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 110154931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).