ethyl 4-(1-propylbenzimidazol-2-yl)butanoate

C16H22N2O2 — CID 79754222

IUPACethyl 4-(1-propylbenzimidazol-2-yl)butanoate
SMILESCCCn1c(CCCC(=O)OCC)nc2ccccc21
InChIInChI=1S/C16H22N2O2/c1-3-12-18-14-9-6-5-8-13(14)17-15(18)10-7-11-16(19)20-4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3
InChIKeyXPULHMUVEHIYNX-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.33
Rot. Bonds7

About ethyl 4-(1-propylbenzimidazol-2-yl)butanoate

ethyl 4-(1-propylbenzimidazol-2-yl)butanoate (PubChem CID 79754222) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 4-(1-propylbenzimidazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(1-propylbenzimidazol-2-yl)butanoate
PubChem CID79754222
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl 4-(1-propylbenzimidazol-2-yl)butanoate
SMILESCCCn1c(CCCC(=O)OCC)nc2ccccc21
InChIInChI=1S/C16H22N2O2/c1-3-12-18-14-9-6-5-8-13(14)17-15(18)10-7-11-16(19)20-4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3
InChIKeyXPULHMUVEHIYNX-UHFFFAOYSA-N
XLogP3.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(fluoromethyl)benzimidazol-1-yl]butanoate
CID 155778339
ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate
CID 71311005
ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
CID 162330589
ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate
CID 155778353
2-heptyl-1-nonylbenzimidazole
CID 139787766
2-nonyl-1-undecylbenzimidazole
CID 139787757
4-(2-propylbenzimidazol-1-yl)butanoic acid
CID 46784588
4-amino-1-(1-propylbenzimidazol-2-yl)butan-2-one
CID 116550850
N,N-dimethyl-3-(1-propylbenzimidazol-2-yl)propan-1-amine
CID 170866848
2-decyl-1-pentylbenzimidazole;hydrochloride
CID 71902549
6-amino-1-(1-propylbenzimidazol-2-yl)hexan-2-one
CID 116572144

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-propylbenzimidazol-2-yl)butanoate?
The IUPAC name of ethyl 4-(1-propylbenzimidazol-2-yl)butanoate (CID 79754222) is ethyl 4-(1-propylbenzimidazol-2-yl)butanoate.
What is the SMILES notation for ethyl 4-(1-propylbenzimidazol-2-yl)butanoate?
The canonical SMILES for ethyl 4-(1-propylbenzimidazol-2-yl)butanoate is CCCn1c(CCCC(=O)OCC)nc2ccccc21.
What is the InChIKey of ethyl 4-(1-propylbenzimidazol-2-yl)butanoate?
The InChIKey is XPULHMUVEHIYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-12-18-14-9-6-5-8-13(14)17-15(18)10-7-11-16(19)20-4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3.
What are the key properties of ethyl 4-(1-propylbenzimidazol-2-yl)butanoate?
ethyl 4-(1-propylbenzimidazol-2-yl)butanoate has a molecular weight of 274.36 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-propylbenzimidazol-2-yl)butanoate is sourced from PubChem (CID 79754222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).