1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one

C19H21N3O2 — CID 58408680

IUPAC1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc(-c2nc3ccc(C(=O)C(C)(C)C)cc3[nH]2)ccc1N
InChIInChI=1S/C19H21N3O2/c1-19(2,3)17(23)11-6-8-14-15(9-11)22-18(21-14)12-5-7-13(20)16(10-12)24-4/h5-10H,20H2,1-4H3,(H,21,22)
InChIKeyBISMEVNICZCIDL-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.05
Rot. Bonds3

About 1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one

1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 58408680) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
PubChem CID58408680
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc(-c2nc3ccc(C(=O)C(C)(C)C)cc3[nH]2)ccc1N
InChIInChI=1S/C19H21N3O2/c1-19(2,3)17(23)11-6-8-14-15(9-11)22-18(21-14)12-5-7-13(20)16(10-12)24-4/h5-10H,20H2,1-4H3,(H,21,22)
InChIKeyBISMEVNICZCIDL-UHFFFAOYSA-N
XLogP4.05
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
CID 58408811
2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde
CID 84756504
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
2-(3-amino-4-methoxyphenyl)-3H-benzimidazol-5-ol
CID 81432559
2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 46984084
phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate
CID 163541458
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902943
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-ol
CID 81432333

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one (CID 58408680) is 1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one is COc1cc(-c2nc3ccc(C(=O)C(C)(C)C)cc3[nH]2)ccc1N.
What is the InChIKey of 1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is BISMEVNICZCIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-19(2,3)17(23)11-6-8-14-15(9-11)22-18(21-14)12-5-7-13(20)16(10-12)24-4/h5-10H,20H2,1-4H3,(H,21,22).
What are the key properties of 1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one?
1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 323.40 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58408680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).