2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine

C25H25Cl2N3O2 — CID 66526965

IUPAC2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
SMILESCCOc1cc(CNCCc2nc3ccccc3[nH]2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H25Cl2N3O2/c1-2-31-24-13-17(7-10-23(24)32-16-18-8-9-19(26)14-20(18)27)15-28-12-11-25-29-21-5-3-4-6-22(21)30-25/h3-10,13-14,28H,2,11-12,15-16H2,1H3,(H,29,30)
InChIKeyHLEVHDIXCUFBNU-UHFFFAOYSA-N
MW470.40 g/mol
LogP6.18
Rot. Bonds10

About 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine

2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine (PubChem CID 66526965) has the molecular formula C25H25Cl2N3O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
PubChem CID66526965
Molecular FormulaC25H25Cl2N3O2
Molecular Weight470.40 g/mol
Exact Mass469.13
IUPAC Name2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
SMILESCCOc1cc(CNCCc2nc3ccccc3[nH]2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H25Cl2N3O2/c1-2-31-24-13-17(7-10-23(24)32-16-18-8-9-19(26)14-20(18)27)15-28-12-11-25-29-21-5-3-4-6-22(21)30-25/h3-10,13-14,28H,2,11-12,15-16H2,1H3,(H,29,30)
InChIKeyHLEVHDIXCUFBNU-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

N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine
CID 66526653
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-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528622
2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66526990
2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 66537131
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-[(2-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 66538100
2-(4-chlorophenyl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208457
3-(1H-benzimidazol-2-yl)-N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528626
2-(1H-benzimidazol-2-yl)-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 66526848
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 4718408
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207224

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine (CID 66526965) is 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine is CCOc1cc(CNCCc2nc3ccccc3[nH]2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine?
The InChIKey is HLEVHDIXCUFBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O2/c1-2-31-24-13-17(7-10-23(24)32-16-18-8-9-19(26)14-20(18)27)15-28-12-11-25-29-21-5-3-4-6-22(21)30-25/h3-10,13-14,28H,2,11-12,15-16H2,1H3,(H,29,30).
What are the key properties of 2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine?
2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-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-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 66526965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).