3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate

C18H18ClN3O4 — CID 16578286

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C18H18ClN3O4/c1-25-16-10-13(20)12(19)9-11(16)17(23)26-8-4-7-22-15-6-3-2-5-14(15)21-18(22)24/h2-3,5-6,9-10H,4,7-8,20H2,1H3,(H,21,24)
InChIKeyBAXUIIKASISZPQ-UHFFFAOYSA-N
MW375.81 g/mol
LogP2.82
Rot. Bonds6

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 16578286) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID16578286
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C18H18ClN3O4/c1-25-16-10-13(20)12(19)9-11(16)17(23)26-8-4-7-22-15-6-3-2-5-14(15)21-18(22)24/h2-3,5-6,9-10H,4,7-8,20H2,1H3,(H,21,24)
InChIKeyBAXUIIKASISZPQ-UHFFFAOYSA-N
XLogP2.82
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate (CID 16578286) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is BAXUIIKASISZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-25-16-10-13(20)12(19)9-11(16)17(23)26-8-4-7-22-15-6-3-2-5-14(15)21-18(22)24/h2-3,5-6,9-10H,4,7-8,20H2,1H3,(H,21,24).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 375.81 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 16578286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).