6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one

C17H17N3O3 — CID 110743822

IUPAC6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one
SMILESCCOc1ccc(CC(=O)n2c(=O)[nH]c3cc(N)ccc32)cc1
InChIInChI=1S/C17H17N3O3/c1-2-23-13-6-3-11(4-7-13)9-16(21)20-15-8-5-12(18)10-14(15)19-17(20)22/h3-8,10H,2,9,18H2,1H3,(H,19,22)
InChIKeyHZWALGLPQHNLRV-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.19
Rot. Bonds4

About 6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one

6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one (PubChem CID 110743822) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one
PubChem CID110743822
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one
SMILESCCOc1ccc(CC(=O)n2c(=O)[nH]c3cc(N)ccc32)cc1
InChIInChI=1S/C17H17N3O3/c1-2-23-13-6-3-11(4-7-13)9-16(21)20-15-8-5-12(18)10-14(15)19-17(20)22/h3-8,10H,2,9,18H2,1H3,(H,19,22)
InChIKeyHZWALGLPQHNLRV-UHFFFAOYSA-N
XLogP2.19
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-3-[2-(2-chlorophenyl)acetyl]-1H-benzimidazol-2-one
CID 110724060
5-amino-3-[2-(3-methoxyphenyl)acetyl]-1H-benzimidazol-2-one
CID 110724068
5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one
CID 110866721
6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one
CID 110723951
6-amino-3-methyl-1H-benzimidazol-2-one
CID 15508437
1-(4-aminopiperazin-1-yl)-2-(4-ethoxyphenyl)ethanone
CID 82365897
ethyl 4-[2-(4-ethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 78784884
5,6-dichloro-3-(4-ethoxyphenyl)-1H-benzimidazol-2-one
CID 69244397
5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one
CID 110721713
7-amino-1-[2-(4-fluorophenyl)acetyl]-3-methylquinolin-2-one
CID 110668303
6-amino-3-(morpholine-4-carbonyl)-1H-benzimidazol-2-one
CID 110867639
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110866761

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one?
The IUPAC name of 6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one (CID 110743822) is 6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one is CCOc1ccc(CC(=O)n2c(=O)[nH]c3cc(N)ccc32)cc1.
What is the InChIKey of 6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one?
The InChIKey is HZWALGLPQHNLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-23-13-6-3-11(4-7-13)9-16(21)20-15-8-5-12(18)10-14(15)19-17(20)22/h3-8,10H,2,9,18H2,1H3,(H,19,22).
What are the key properties of 6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one?
6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one has a molecular weight of 311.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[2-(4-ethoxyphenyl)acetyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 110743822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).