1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one

C15H23N3O — CID 96677960

IUPAC1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one
SMILESCC(C)NCCCc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C15H23N3O/c1-11(2)16-9-5-6-12-7-8-13-14(10-12)18(4)15(19)17(13)3/h7-8,10-11,16H,5-6,9H2,1-4H3
InChIKeyPNHWIXXAZWPJJE-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.81
Rot. Bonds5

About 1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one

1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one (PubChem CID 96677960) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one
PubChem CID96677960
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one
SMILESCC(C)NCCCc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C15H23N3O/c1-11(2)16-9-5-6-12-7-8-13-14(10-12)18(4)15(19)17(13)3/h7-8,10-11,16H,5-6,9H2,1-4H3
InChIKeyPNHWIXXAZWPJJE-UHFFFAOYSA-N
XLogP1.81
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Flibanserin
CID 6918248
Oxatomide
CID 4615
Sumanirole
CID 9818479
1,3-Dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one
CID 88638
1-Ebio
CID 82320
(5R)-5,6-Dihydro-5-(propylamino)-4H-imidazo(4,5,1-ij)quinolin-2(1H)-one
CID 132955
1-propyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 1527023
1-Cyclohexyl-3-(P-tolyl)urea
CID 280350
1,3-dihydro-1-(1,2,3,6-tetrahydro-4-pyridinyl)-2H-benzimidazol-2-one
CID 75070
1,3-Dihydro-1-(1,2,3,6-tetrahydro-1-(phenylmethyl)-4-pyridinyl)-2H-benzimidazol-2-one
CID 96482
5-Methylbenzimidazolone
CID 223134
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-phenylurea
CID 24768227

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one (CID 96677960) is 1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one is CC(C)NCCCc1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one?
The InChIKey is PNHWIXXAZWPJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-11(2)16-9-5-6-12-7-8-13-14(10-12)18(4)15(19)17(13)3/h7-8,10-11,16H,5-6,9H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one?
1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one has a molecular weight of 261.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one is sourced from PubChem (CID 96677960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).