3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide

C16H22N4O — CID 166299122

IUPAC3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide
SMILESCc1ncn(-c2ccc(NC(=O)CC(C)(C)N)cc2)c1C
InChIInChI=1S/C16H22N4O/c1-11-12(2)20(10-18-11)14-7-5-13(6-8-14)19-15(21)9-16(3,4)17/h5-8,10H,9,17H2,1-4H3,(H,19,21)
InChIKeyAGAXAQIUBVQVCN-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.56
Rot. Bonds4

About 3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide

3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide (PubChem CID 166299122) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide
PubChem CID166299122
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide
SMILESCc1ncn(-c2ccc(NC(=O)CC(C)(C)N)cc2)c1C
InChIInChI=1S/C16H22N4O/c1-11-12(2)20(10-18-11)14-7-5-13(6-8-14)19-15(21)9-16(3,4)17/h5-8,10H,9,17H2,1-4H3,(H,19,21)
InChIKeyAGAXAQIUBVQVCN-UHFFFAOYSA-N
XLogP2.56
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]acetamide
CID 167866582
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-hydroxy-2,2-dimethylpropanamide
CID 166241383
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide
CID 166215592
2-acetamido-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]acetamide
CID 166215851
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-N',N'-dimethylpropanediamide
CID 166215428
N-[2-[4-(4,5-dimethylimidazol-1-yl)anilino]-2-oxoethyl]propanamide
CID 166215458
N'-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2-ethyl-2-methylpropanediamide
CID 166305029
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydroxy-3-methylbutanamide
CID 166254454
N-[2-[4-(4,5-dimethylimidazol-1-yl)anilino]-2-oxoethyl]-4-methylpentanamide
CID 166215906
5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid
CID 166299142
N-[2-[4-(4,5-dimethylimidazol-1-yl)anilino]-2-oxoethyl]thiophene-2-carboxamide
CID 166215461
3-[2-[4-(4,5-dimethylimidazol-1-yl)anilino]-2-oxoethyl]benzamide
CID 166350114

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide?
The IUPAC name of 3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide (CID 166299122) is 3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide.
What is the SMILES notation for 3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide?
The canonical SMILES for 3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide is Cc1ncn(-c2ccc(NC(=O)CC(C)(C)N)cc2)c1C.
What is the InChIKey of 3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide?
The InChIKey is AGAXAQIUBVQVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11-12(2)20(10-18-11)14-7-5-13(6-8-14)19-15(21)9-16(3,4)17/h5-8,10H,9,17H2,1-4H3,(H,19,21).
What are the key properties of 3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide?
3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide has a molecular weight of 286.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 166299122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).