ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate

C22H25N3O4 — CID 27007290

IUPACethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate
SMILESCCCn1c(=O)n(CCC(=O)Nc2ccc(C(=O)OCC)cc2)c2ccccc21
InChIInChI=1S/C22H25N3O4/c1-3-14-24-18-7-5-6-8-19(18)25(22(24)28)15-13-20(26)23-17-11-9-16(10-12-17)21(27)29-4-2/h5-12H,3-4,13-15H2,1-2H3,(H,23,26)
InChIKeyBBWDPRJKJAQTCR-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.42
Rot. Bonds8

About ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate

ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate (PubChem CID 27007290) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate
PubChem CID27007290
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate
SMILESCCCn1c(=O)n(CCC(=O)Nc2ccc(C(=O)OCC)cc2)c2ccccc21
InChIInChI=1S/C22H25N3O4/c1-3-14-24-18-7-5-6-8-19(18)25(22(24)28)15-13-20(26)23-17-11-9-16(10-12-17)21(27)29-4-2/h5-12H,3-4,13-15H2,1-2H3,(H,23,26)
InChIKeyBBWDPRJKJAQTCR-UHFFFAOYSA-N
XLogP3.42
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(carbamoylamino)phenyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 33154220
methyl 2-[4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]phenoxy]acetate
CID 55709096
N-(3-amino-4-methoxyphenyl)-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 119419381
3-(2-oxo-3-propylbenzimidazol-1-yl)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 24638182
ethyl 4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzoate
CID 4805932
N-(4-ethylphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16591399
N-(3-chloro-4-methoxyphenyl)-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 18292823
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate
CID 4826489
ethyl 4-(icosanoylamino)benzoate
CID 4522300
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
CID 109017437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate (CID 27007290) is ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate is CCCn1c(=O)n(CCC(=O)Nc2ccc(C(=O)OCC)cc2)c2ccccc21.
What is the InChIKey of ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate?
The InChIKey is BBWDPRJKJAQTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-3-14-24-18-7-5-6-8-19(18)25(22(24)28)15-13-20(26)23-17-11-9-16(10-12-17)21(27)29-4-2/h5-12H,3-4,13-15H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate?
ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate has a molecular weight of 395.46 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 27007290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).