5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one

C12H17N3O — CID 28622281

IUPAC5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)CCNc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H17N3O/c1-8(2)5-6-13-9-3-4-10-11(7-9)15-12(16)14-10/h3-4,7-8,13H,5-6H2,1-2H3,(H2,14,15,16)
InChIKeyGHQXJBLFHLEHOG-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.31
Rot. Bonds4

About 5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one

5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one (PubChem CID 28622281) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one
PubChem CID28622281
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)CCNc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H17N3O/c1-8(2)5-6-13-9-3-4-10-11(7-9)15-12(16)14-10/h3-4,7-8,13H,5-6H2,1-2H3,(H2,14,15,16)
InChIKeyGHQXJBLFHLEHOG-UHFFFAOYSA-N
XLogP2.31
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}

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Related Compounds

5-(2-methylbutylamino)-1,3-dihydrobenzimidazol-2-one
CID 43201929
diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate
CID 126656234
5-[(4-methylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 755955
5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 60688526
4-methyl-1-(3-methylbutyl)-2-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyridine-3-carboxamide
CID 172665223
5-[(2,4,6-trimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 28622210
5-[(4-fluoro-2-methylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 62125418
5-[(1-amino-2-methylpropan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one
CID 115131681
5-[1-(4-chlorophenyl)ethylamino]-1,3-dihydrobenzimidazol-2-one
CID 43201877
6-[(3-methoxy-3-methylbutyl)amino]-1,4-dihydroquinoxaline-2,3-dione
CID 106675245
5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 107234691
methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate
CID 115233592

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one (CID 28622281) is 5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one is CC(C)CCNc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is GHQXJBLFHLEHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-8(2)5-6-13-9-3-4-10-11(7-9)15-12(16)14-10/h3-4,7-8,13H,5-6H2,1-2H3,(H2,14,15,16).
What are the key properties of 5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one?
5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 219.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 28622281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).