4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid

C18H26N4O2 — CID 56877047

IUPAC4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid
SMILESCC(C)CCn1c(CN2CCNC(C(=O)O)C2)nc2ccccc21
InChIInChI=1S/C18H26N4O2/c1-13(2)7-9-22-16-6-4-3-5-14(16)20-17(22)12-21-10-8-19-15(11-21)18(23)24/h3-6,13,15,19H,7-12H2,1-2H3,(H,23,24)
InChIKeyVEFJULBNMWSGEQ-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.94
Rot. Bonds6

About 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid

4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid (PubChem CID 56877047) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid
PubChem CID56877047
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid
SMILESCC(C)CCn1c(CN2CCNC(C(=O)O)C2)nc2ccccc21
InChIInChI=1S/C18H26N4O2/c1-13(2)7-9-22-16-6-4-3-5-14(16)20-17(22)12-21-10-8-19-15(11-21)18(23)24/h3-6,13,15,19H,7-12H2,1-2H3,(H,23,24)
InChIKeyVEFJULBNMWSGEQ-UHFFFAOYSA-N
XLogP1.94
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146043766
6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 15956454
methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate
CID 133120167
(1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 122559237
N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide
CID 16966506
N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylpropanamide
CID 16970595
[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124913693
(Z)-N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970757
1-ethyl-2-(piperazin-1-ylmethyl)benzimidazole
CID 62318122
1-[(1-propylbenzimidazol-2-yl)methyl]pyrrolidin-3-amine
CID 79753236
(3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50972644
1-(3-methylbutyl)-N-(2-piperazin-1-ylethyl)benzimidazol-2-amine
CID 924766

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid?
The IUPAC name of 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid (CID 56877047) is 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid is CC(C)CCn1c(CN2CCNC(C(=O)O)C2)nc2ccccc21.
What is the InChIKey of 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid?
The InChIKey is VEFJULBNMWSGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-13(2)7-9-22-16-6-4-3-5-14(16)20-17(22)12-21-10-8-19-15(11-21)18(23)24/h3-6,13,15,19H,7-12H2,1-2H3,(H,23,24).
What are the key properties of 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid?
4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 56877047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).