1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one

C17H23N5O — CID 95132562

IUPAC1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one
SMILESC[C@@H](CCn1cccn1)NCc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C17H23N5O/c1-13(7-10-22-9-4-8-19-22)18-12-14-5-6-15-16(11-14)21(3)17(23)20(15)2/h4-6,8-9,11,13,18H,7,10,12H2,1-3H3/t13-/m0/s1
InChIKeyKXTFUGDCHBYZLI-ZDUSSCGKSA-N
MW313.41 g/mol
LogP1.64
Rot. Bonds6

About 1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one

1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one (PubChem CID 95132562) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one
PubChem CID95132562
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one
SMILESC[C@@H](CCn1cccn1)NCc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C17H23N5O/c1-13(7-10-22-9-4-8-19-22)18-12-14-5-6-15-16(11-14)21(3)17(23)20(15)2/h4-6,8-9,11,13,18H,7,10,12H2,1-3H3/t13-/m0/s1
InChIKeyKXTFUGDCHBYZLI-ZDUSSCGKSA-N
XLogP1.64
TPSA56.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one (CID 95132562) is 1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one is C[C@@H](CCn1cccn1)NCc1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one?
The InChIKey is KXTFUGDCHBYZLI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5O/c1-13(7-10-22-9-4-8-19-22)18-12-14-5-6-15-16(11-14)21(3)17(23)20(15)2/h4-6,8-9,11,13,18H,7,10,12H2,1-3H3/t13-/m0/s1.
What are the key properties of 1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one?
1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one has a molecular weight of 313.41 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one is sourced from PubChem (CID 95132562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).