2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol

C21H26N4O — CID 21450301

IUPAC2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol
SMILESCCN1CCN(c2nc3c(C)cccc3n2Cc2ccccc2O)CC1
InChIInChI=1S/C21H26N4O/c1-3-23-11-13-24(14-12-23)21-22-20-16(2)7-6-9-18(20)25(21)15-17-8-4-5-10-19(17)26/h4-10,26H,3,11-15H2,1-2H3
InChIKeyDODQJRXZFBJMMN-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.24
Rot. Bonds4

About 2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol

2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol (PubChem CID 21450301) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol
PubChem CID21450301
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol
SMILESCCN1CCN(c2nc3c(C)cccc3n2Cc2ccccc2O)CC1
InChIInChI=1S/C21H26N4O/c1-3-23-11-13-24(14-12-23)21-22-20-16(2)7-6-9-18(20)25(21)15-17-8-4-5-10-19(17)26/h4-10,26H,3,11-15H2,1-2H3
InChIKeyDODQJRXZFBJMMN-UHFFFAOYSA-N
XLogP3.24
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid
CID 42779292
1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-ol
CID 71634624
2-methyl-1-[(2-methylphenyl)methyl]indol-4-ol
CID 10848359
1-benzyl-2,4-dimethylbenzimidazole
CID 14933027
4-(4-ethylpiperazin-1-yl)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide
CID 109208557
1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one
CID 42738564
3-(4-ethylpiperazin-1-yl)-N-[(2-methylphenyl)methyl]propanamide
CID 109017626
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone
CID 20882871
N-[(2-chlorophenyl)methyl]-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109367173
3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 59119738
3-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]propan-1-amine
CID 82167740
2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol
CID 82974919

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol?
The IUPAC name of 2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol (CID 21450301) is 2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol?
The canonical SMILES for 2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol is CCN1CCN(c2nc3c(C)cccc3n2Cc2ccccc2O)CC1.
What is the InChIKey of 2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol?
The InChIKey is DODQJRXZFBJMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-3-23-11-13-24(14-12-23)21-22-20-16(2)7-6-9-18(20)25(21)15-17-8-4-5-10-19(17)26/h4-10,26H,3,11-15H2,1-2H3.
What are the key properties of 2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol?
2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol has a molecular weight of 350.47 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol is sourced from PubChem (CID 21450301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).