2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol

C22H20N4O3 — CID 1111674

IUPAC2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol
SMILESCc1nc2cc(NCc3cc([N+](=O)[O-])ccc3O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H20N4O3/c1-15-24-20-12-18(23-13-17-11-19(26(28)29)8-10-22(17)27)7-9-21(20)25(15)14-16-5-3-2-4-6-16/h2-12,23,27H,13-14H2,1H3
InChIKeyHSCUDSYIDYCLPT-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.62
Rot. Bonds6

About 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol

2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol (PubChem CID 1111674) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol
PubChem CID1111674
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol
SMILESCc1nc2cc(NCc3cc([N+](=O)[O-])ccc3O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H20N4O3/c1-15-24-20-12-18(23-13-17-11-19(26(28)29)8-10-22(17)27)7-9-21(20)25(15)14-16-5-3-2-4-6-16/h2-12,23,27H,13-14H2,1H3
InChIKeyHSCUDSYIDYCLPT-UHFFFAOYSA-N
XLogP4.62
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-hydroxybenzyl)-1H-benzimidazol-2-yl]phenol
CID 682797
2-[[(1-Prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 890291
2-({[1-(4-Methoxyphenyl)benzimidazol-5-yl]amino}methyl)phenol
CID 672701
2-(((1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol
CID 1090110
2-(2-Hydroxy-5-nitro-phenyl)-1H-benzoimidazole-5-carboxamidine
CID 135407736
2-{[(1-isopropyl-1H-benzimidazol-5-yl)amino]methyl}phenol
CID 6621322
2-{[(1-methyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715137
2-{[(1-butyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 2901315
N-(2-methoxybenzyl)-1-(4-methoxyphenyl)-1H-benzimidazol-5-amine
CID 1122996
6-(5-Nitro-1,3-dihydro-2H-benzimidazol-2-ylidene)cyclohexa-2,4-dien-1-one
CID 135425075
4-fluoro-2-(6-nitro-1H-benzimidazol-2-yl)phenol
CID 137229838
2-[[(1-Propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
CID 709553

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol?
The IUPAC name of 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol (CID 1111674) is 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol is Cc1nc2cc(NCc3cc([N+](=O)[O-])ccc3O)ccc2n1Cc1ccccc1.
What is the InChIKey of 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol?
The InChIKey is HSCUDSYIDYCLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-15-24-20-12-18(23-13-17-11-19(26(28)29)8-10-22(17)27)7-9-21(20)25(15)14-16-5-3-2-4-6-16/h2-12,23,27H,13-14H2,1H3.
What are the key properties of 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol?
2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol has a molecular weight of 388.43 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-benzyl-2-methylbenzimidazol-5-yl)amino]methyl]-4-nitrophenol is sourced from PubChem (CID 1111674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).