3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine

C25H26ClN3O2 — CID 66528590

IUPAC3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
SMILESCOc1cc(CNCCCc2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C25H26ClN3O2/c1-30-23-15-19(14-20(26)25(23)31-17-18-8-3-2-4-9-18)16-27-13-7-12-24-28-21-10-5-6-11-22(21)29-24/h2-6,8-11,14-15,27H,7,12-13,16-17H2,1H3,(H,28,29)
InChIKeyALQJDZPXSCGQOG-UHFFFAOYSA-N
MW435.96 g/mol
LogP5.53
Rot. Bonds10

About 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine (PubChem CID 66528590) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
PubChem CID66528590
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
SMILESCOc1cc(CNCCCc2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C25H26ClN3O2/c1-30-23-15-19(14-20(26)25(23)31-17-18-8-3-2-4-9-18)16-27-13-7-12-24-28-21-10-5-6-11-22(21)29-24/h2-6,8-11,14-15,27H,7,12-13,16-17H2,1H3,(H,28,29)
InChIKeyALQJDZPXSCGQOG-UHFFFAOYSA-N
XLogP5.53
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.53
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

3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine
CID 66528565
2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 66527265
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-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528933
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529012
2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
CID 66527377
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66529083
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 4716931
3-(1H-benzimidazol-2-yl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528649
3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528636
3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
CID 66528949
N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215535

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine (CID 66528590) is 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine is COc1cc(CNCCCc2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine?
The InChIKey is ALQJDZPXSCGQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-30-23-15-19(14-20(26)25(23)31-17-18-8-3-2-4-9-18)16-27-13-7-12-24-28-21-10-5-6-11-22(21)29-24/h2-6,8-11,14-15,27H,7,12-13,16-17H2,1H3,(H,28,29).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine?
3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine has a molecular weight of 435.96 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 66528590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).