1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one

C19H21N3O3 — CID 112527953

IUPAC1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(CC(C)C(=O)n2c(N)nc3ccccc32)cc1OC
InChIInChI=1S/C19H21N3O3/c1-12(10-13-8-9-16(24-2)17(11-13)25-3)18(23)22-15-7-5-4-6-14(15)21-19(22)20/h4-9,11-12H,10H2,1-3H3,(H2,20,21)
InChIKeyAVJGQTVIRHWSID-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.15
Rot. Bonds5

About 1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one

1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one (PubChem CID 112527953) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
PubChem CID112527953
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(CC(C)C(=O)n2c(N)nc3ccccc32)cc1OC
InChIInChI=1S/C19H21N3O3/c1-12(10-13-8-9-16(24-2)17(11-13)25-3)18(23)22-15-7-5-4-6-14(15)21-19(22)20/h4-9,11-12H,10H2,1-3H3,(H2,20,21)
InChIKeyAVJGQTVIRHWSID-UHFFFAOYSA-N
XLogP3.15
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one
CID 112522708
1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 112527192
1-[1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-yl]ethanol
CID 3835157
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340
1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 112528434
3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 84575608
1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 112529891
2-[2-(3,4-dimethoxyphenyl)benzimidazole-1-carbonyl]benzoate
CID 3584793
3-(3,4-dimethoxyphenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide
CID 24634750
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
3-(3,4-dimethoxyphenyl)-2-phenylpropanehydrazide
CID 12722073
2-(3,4-dimethoxyphenyl)-N-[1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16972885

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one (CID 112527953) is 1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one is COc1ccc(CC(C)C(=O)n2c(N)nc3ccccc32)cc1OC.
What is the InChIKey of 1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
The InChIKey is AVJGQTVIRHWSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12(10-13-8-9-16(24-2)17(11-13)25-3)18(23)22-15-7-5-4-6-14(15)21-19(22)20/h4-9,11-12H,10H2,1-3H3,(H2,20,21).
What are the key properties of 1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one has a molecular weight of 339.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 112527953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).