3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate

C17H16ClN3O3 — CID 16578169

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)ccc1Cl
InChIInChI=1S/C17H16ClN3O3/c18-12-7-6-11(10-13(12)19)16(22)24-9-3-8-21-15-5-2-1-4-14(15)20-17(21)23/h1-2,4-7,10H,3,8-9,19H2,(H,20,23)
InChIKeyNOBBJAYAAJKIJI-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.81
Rot. Bonds5

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate (PubChem CID 16578169) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate
PubChem CID16578169
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)ccc1Cl
InChIInChI=1S/C17H16ClN3O3/c18-12-7-6-11(10-13(12)19)16(22)24-9-3-8-21-15-5-2-1-4-14(15)20-17(21)23/h1-2,4-7,10H,3,8-9,19H2,(H,20,23)
InChIKeyNOBBJAYAAJKIJI-UHFFFAOYSA-N
XLogP2.81
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate
CID 2686185
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate
CID 16516114
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate
CID 2685845
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate
CID 9107930
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate
CID 16526335
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502119
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate
CID 56528115

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate (CID 16578169) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)ccc1Cl.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate?
The InChIKey is NOBBJAYAAJKIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c18-12-7-6-11(10-13(12)19)16(22)24-9-3-8-21-15-5-2-1-4-14(15)20-17(21)23/h1-2,4-7,10H,3,8-9,19H2,(H,20,23).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate has a molecular weight of 345.79 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 16578169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).