2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride

C22H29ClN4O3 — CID 11953608

IUPAC2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
SMILESCCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1.Cl
InChIInChI=1S/C22H28N4O3.ClH/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3;/h7-12,16H,4-6,13-15H2,1-3H3;1H
InChIKeyJTBRYBUIGVMMQL-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.70
Rot. Bonds10

About 2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride

2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride (PubChem CID 11953608) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
PubChem CID11953608
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
SMILESCCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1.Cl
InChIInChI=1S/C22H28N4O3.ClH/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3;/h7-12,16H,4-6,13-15H2,1-3H3;1H
InChIKeyJTBRYBUIGVMMQL-UHFFFAOYSA-N
XLogP4.70
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-[2-[(4-fluorophenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine
CID 156588967
5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide
CID 178134637
5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide
CID 178134631
N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine
CID 15327525
N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride
CID 91798929
N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide
CID 178134639
2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 172871918
2-[2-[(4-ethoxyphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
CID 3027324
N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride
CID 29791
1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide
CID 118706313
methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate
CID 10274791
1-[4-[[5-chloro-1-[2-(diethylamino)ethyl]benzimidazol-2-yl]methyl]phenyl]ethanone
CID 159419919

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride?
The IUPAC name of 2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride (CID 11953608) is 2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride.
What is the SMILES notation for 2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride?
The canonical SMILES for 2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride is CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1.Cl.
What is the InChIKey of 2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride?
The InChIKey is JTBRYBUIGVMMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.ClH/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3;/h7-12,16H,4-6,13-15H2,1-3H3;1H.
What are the key properties of 2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride?
2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride has a molecular weight of 432.95 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride is sourced from PubChem (CID 11953608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).