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

C25H25Cl2N3O2 — CID 66527377

IUPAC2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
SMILESCCOc1cc(CNCCc2nc3ccccc3[nH]2)cc(Cl)c1OCc1cccc(Cl)c1
InChIInChI=1S/C25H25Cl2N3O2/c1-2-31-23-14-18(13-20(27)25(23)32-16-17-6-5-7-19(26)12-17)15-28-11-10-24-29-21-8-3-4-9-22(21)30-24/h3-9,12-14,28H,2,10-11,15-16H2,1H3,(H,29,30)
InChIKeyVYRJZFKKISZAKA-UHFFFAOYSA-N
MW470.40 g/mol
LogP6.18
Rot. Bonds10

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

2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine (PubChem CID 66527377) has the molecular formula C25H25Cl2N3O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
PubChem CID66527377
Molecular FormulaC25H25Cl2N3O2
Molecular Weight470.40 g/mol
Exact Mass469.13
IUPAC Name2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
SMILESCCOc1cc(CNCCc2nc3ccccc3[nH]2)cc(Cl)c1OCc1cccc(Cl)c1
InChIInChI=1S/C25H25Cl2N3O2/c1-2-31-23-14-18(13-20(27)25(23)32-16-17-6-5-7-19(26)12-17)15-28-11-10-24-29-21-8-3-4-9-22(21)30-24/h3-9,12-14,28H,2,10-11,15-16H2,1H3,(H,29,30)
InChIKeyVYRJZFKKISZAKA-UHFFFAOYSA-N
XLogP6.18
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.40
LogP ≤ 56.18
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-methoxyphenyl]methyl]ethanamine
CID 66527265
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-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-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529012
N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 66526764
3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
CID 66528949
2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66527042
N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)methanamine
CID 66526739
2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
CID 66526965
3-(1H-benzimidazol-2-yl)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529032

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine (CID 66527377) is 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine is CCOc1cc(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-ethoxyphenyl]methyl]ethanamine?
The InChIKey is VYRJZFKKISZAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O2/c1-2-31-23-14-18(13-20(27)25(23)32-16-17-6-5-7-19(26)12-17)15-28-11-10-24-29-21-8-3-4-9-22(21)30-24/h3-9,12-14,28H,2,10-11,15-16H2,1H3,(H,29,30).
What are the key properties of 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine?
2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine has a molecular weight of 470.40 g/mol, XLogP of 6.18, 10 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-ethoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 66527377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).