ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate

C19H19N3O3 — CID 34202274

IUPACethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C19H19N3O3/c1-2-25-19(24)13-6-5-7-14(12-13)20-18(23)11-10-17-21-15-8-3-4-9-16(15)22-17/h3-9,12H,2,10-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyMWIPAQQIBBTBFC-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.31
Rot. Bonds6

About ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate

ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate (PubChem CID 34202274) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate
PubChem CID34202274
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Nameethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C19H19N3O3/c1-2-25-19(24)13-6-5-7-14(12-13)20-18(23)11-10-17-21-15-8-3-4-9-16(15)22-17/h3-9,12H,2,10-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyMWIPAQQIBBTBFC-UHFFFAOYSA-N
XLogP3.31
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(1H-benzimidazol-2-yl)propanoylamino]-N,N-diethylbenzamide
CID 35955630
ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate
CID 43042112
ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155
ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
CID 119272979
ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate
CID 9228364
3-(1H-benzimidazol-2-yl)-N-[4-(diethylamino)phenyl]propanamide
CID 46567336
3-(1H-benzimidazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 25325404
N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]propanamide
CID 20933779
3-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)propanamide
CID 18811132
ethyl 3-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 9228232
3-(1H-benzimidazol-2-yl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 37162962
3-(1H-benzimidazol-2-yl)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]propanamide
CID 46664877

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate (CID 34202274) is ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate?
The InChIKey is MWIPAQQIBBTBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-2-25-19(24)13-6-5-7-14(12-13)20-18(23)11-10-17-21-15-8-3-4-9-16(15)22-17/h3-9,12H,2,10-11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate?
ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate has a molecular weight of 337.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 34202274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).