2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine

C24H23Cl2N3O2 — CID 66527265

IUPAC2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
SMILESCOc1cc(CNCCc2nc3ccccc3[nH]2)cc(Cl)c1OCc1cccc(Cl)c1
InChIInChI=1S/C24H23Cl2N3O2/c1-30-22-13-17(12-19(26)24(22)31-15-16-5-4-6-18(25)11-16)14-27-10-9-23-28-20-7-2-3-8-21(20)29-23/h2-8,11-13,27H,9-10,14-15H2,1H3,(H,28,29)
InChIKeyVFDLCMBOJCWLBN-UHFFFAOYSA-N
MW456.37 g/mol
LogP5.79
Rot. Bonds9

About 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine

2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine (PubChem CID 66527265) has the molecular formula C24H23Cl2N3O2 and a molecular weight of 456.37 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
PubChem CID66527265
Molecular FormulaC24H23Cl2N3O2
Molecular Weight456.37 g/mol
Exact Mass455.12
IUPAC Name2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
SMILESCOc1cc(CNCCc2nc3ccccc3[nH]2)cc(Cl)c1OCc1cccc(Cl)c1
InChIInChI=1S/C24H23Cl2N3O2/c1-30-22-13-17(12-19(26)24(22)31-15-16-5-4-6-18(25)11-16)14-27-10-9-23-28-20-7-2-3-8-21(20)29-23/h2-8,11-13,27H,9-10,14-15H2,1H3,(H,28,29)
InChIKeyVFDLCMBOJCWLBN-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 ≤ 500456.37
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
CID 66527377
2-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 66527386
3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66528590
2-(1H-benzimidazol-2-yl)-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 66526848
3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine
CID 66528565
3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528933
2-(1H-benzimidazol-2-yl)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 66527287
3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 66538715
3-(1H-benzimidazol-2-yl)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529032
2-(1H-benzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 66526954
2-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethanamine
CID 66526850
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529012

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine (CID 66527265) is 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine is COc1cc(CNCCc2nc3ccccc3[nH]2)cc(Cl)c1OCc1cccc(Cl)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine?
The InChIKey is VFDLCMBOJCWLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O2/c1-30-22-13-17(12-19(26)24(22)31-15-16-5-4-6-18(25)11-16)14-27-10-9-23-28-20-7-2-3-8-21(20)29-23/h2-8,11-13,27H,9-10,14-15H2,1H3,(H,28,29).
What are the key properties of 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine?
2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine has a molecular weight of 456.37 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 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 66527265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).