1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid

C16H22N4O2 — CID 138003594

IUPAC1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CN2CCN(C)CC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N4O2/c1-3-20-14-5-4-12(16(21)22)10-13(14)17-15(20)11-19-8-6-18(2)7-9-19/h4-5,10H,3,6-9,11H2,1-2H3,(H,21,22)
InChIKeyPVNCDJYSEMTORZ-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.50
Rot. Bonds4

About 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid

1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 138003594) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID138003594
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CN2CCN(C)CC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N4O2/c1-3-20-14-5-4-12(16(21)22)10-13(14)17-15(20)11-19-8-6-18(2)7-9-19/h4-5,10H,3,6-9,11H2,1-2H3,(H,21,22)
InChIKeyPVNCDJYSEMTORZ-UHFFFAOYSA-N
XLogP1.50
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]benzamide
CID 17236238
2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 100586866
1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 138045779
1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 167791302
N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]thiophene-2-carboxamide
CID 17236134
1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 138045802
1-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967724
1-ethyl-2-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethylbenzimidazole-5-carboxamide
CID 50822466
N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide
CID 17236129
N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-ethylbenzimidazol-5-yl]acetamide
CID 17235989
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182
2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 154798112

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid (CID 138003594) is 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid is CCn1c(CN2CCN(C)CC2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is PVNCDJYSEMTORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-3-20-14-5-4-12(16(21)22)10-13(14)17-15(20)11-19-8-6-18(2)7-9-19/h4-5,10H,3,6-9,11H2,1-2H3,(H,21,22).
What are the key properties of 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid?
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 302.38 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 138003594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).