N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine

C21H22Cl3N3O2 — CID 66529631

About N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine

N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 66529631) has the molecular formula C21H22Cl3N3O2 and a molecular weight of 454.79 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

• Compound Name: N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
• PubChem CID: 66529631
• Molecular Formula: C21H22Cl3N3O2
• Molecular Weight: 454.79 g/mol
• Exact Mass: 453.08
• IUPAC Name: N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
• SMILES: COc1cc(CNCCCn2ccnc2)c(Cl)cc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C21H22Cl3N3O2/c1-28-20-9-16(12-25-5-2-7-27-8-6-26-14-27)19(24)11-21(20)29-13-15-3-4-17(22)10-18(15)23/h3-4,6,8-11,14,25H,2,5,7,12-13H2,1H3
• InChIKey: UHPGLUHEYQKFAH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 48.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.79
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?

The IUPAC name of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine (CID 66529631) is N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine.

What is the SMILES notation for N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?

The canonical SMILES for N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine is COc1cc(CNCCCn2ccnc2)c(Cl)cc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?

The InChIKey is UHPGLUHEYQKFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N3O2/c1-28-20-9-16(12-25-5-2-7-27-8-6-26-14-27)19(24)11-21(20)29-13-15-3-4-17(22)10-18(15)23/h3-4,6,8-11,14,25H,2,5,7,12-13H2,1H3.

What are the key properties of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?

N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 454.79 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 66529631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).