N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine

C25H26ClN3O2 — CID 66537634

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine
SMILESCCOc1cc(CNCc2nc3ccccc3[nH]2)c(Cl)cc1OCc1ccc(C)cc1
InChIInChI=1S/C25H26ClN3O2/c1-3-30-23-12-19(14-27-15-25-28-21-6-4-5-7-22(21)29-25)20(26)13-24(23)31-16-18-10-8-17(2)9-11-18/h4-13,27H,3,14-16H2,1-2H3,(H,28,29)
InChIKeyMTQJFJQYAHHDFQ-UHFFFAOYSA-N
MW435.96 g/mol
LogP5.79
Rot. Bonds9

About N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine

N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine (PubChem CID 66537634) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine
PubChem CID66537634
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine
SMILESCCOc1cc(CNCc2nc3ccccc3[nH]2)c(Cl)cc1OCc1ccc(C)cc1
InChIInChI=1S/C25H26ClN3O2/c1-3-30-23-12-19(14-27-15-25-28-21-6-4-5-7-22(21)29-25)20(26)13-24(23)31-16-18-10-8-17(2)9-11-18/h4-13,27H,3,14-16H2,1-2H3,(H,28,29)
InChIKeyMTQJFJQYAHHDFQ-UHFFFAOYSA-N
XLogP5.79
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 66537187
3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66538056
2-(1H-benzimidazol-2-yl)-N-[(2-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 66538100
N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine
CID 66526653
N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 66538295
2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
CID 66537551
3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529028
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66531450
N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-4-phenylmethoxyphenyl)methanamine
CID 66526609
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66531577
N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 66526764
N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)methanamine
CID 66526739

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine (CID 66537634) is N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine is CCOc1cc(CNCc2nc3ccccc3[nH]2)c(Cl)cc1OCc1ccc(C)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine?
The InChIKey is MTQJFJQYAHHDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-3-30-23-12-19(14-27-15-25-28-21-6-4-5-7-22(21)29-25)20(26)13-24(23)31-16-18-10-8-17(2)9-11-18/h4-13,27H,3,14-16H2,1-2H3,(H,28,29).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine?
N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine has a molecular weight of 435.96 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methanamine is sourced from PubChem (CID 66537634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).