N'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine

C30H34Cl2N4O — CID 89142246

IUPACN'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine
SMILESCC(C)[C@H](c1nc(-c2cccc(Cl)c2)cn1Cc1ccccc1)N(CCCN)OCc1ccc(Cl)cc1
InChIInChI=1S/C30H34Cl2N4O/c1-22(2)29(36(17-7-16-33)37-21-24-12-14-26(31)15-13-24)30-34-28(25-10-6-11-27(32)18-25)20-35(30)19-23-8-4-3-5-9-23/h3-6,8-15,18,20,22,29H,7,16-17,19,21,33H2,1-2H3/t29-/m1/s1
InChIKeyNBYFCFZUNOABQB-GDLZYMKVSA-N
MW537.54 g/mol
LogP7.38
Rot. Bonds12

About N'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine

N'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine (PubChem CID 89142246) has the molecular formula C30H34Cl2N4O and a molecular weight of 537.54 g/mol. Its IUPAC name is N'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine
PubChem CID89142246
Molecular FormulaC30H34Cl2N4O
Molecular Weight537.54 g/mol
Exact Mass536.21
IUPAC NameN'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine
SMILESCC(C)[C@H](c1nc(-c2cccc(Cl)c2)cn1Cc1ccccc1)N(CCCN)OCc1ccc(Cl)cc1
InChIInChI=1S/C30H34Cl2N4O/c1-22(2)29(36(17-7-16-33)37-21-24-12-14-26(31)15-13-24)30-34-28(25-10-6-11-27(32)18-25)20-35(30)19-23-8-4-3-5-9-23/h3-6,8-15,18,20,22,29H,7,16-17,19,21,33H2,1-2H3/t29-/m1/s1
InChIKeyNBYFCFZUNOABQB-GDLZYMKVSA-N
XLogP7.38
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine?
The IUPAC name of N'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine (CID 89142246) is N'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine.
What is the SMILES notation for N'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine?
The canonical SMILES for N'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine is CC(C)[C@H](c1nc(-c2cccc(Cl)c2)cn1Cc1ccccc1)N(CCCN)OCc1ccc(Cl)cc1.
What is the InChIKey of N'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine?
The InChIKey is NBYFCFZUNOABQB-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H34Cl2N4O/c1-22(2)29(36(17-7-16-33)37-21-24-12-14-26(31)15-13-24)30-34-28(25-10-6-11-27(32)18-25)20-35(30)19-23-8-4-3-5-9-23/h3-6,8-15,18,20,22,29H,7,16-17,19,21,33H2,1-2H3/t29-/m1/s1.
What are the key properties of N'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine?
N'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine has a molecular weight of 537.54 g/mol, XLogP of 7.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine is sourced from PubChem (CID 89142246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).