N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide

C33H42ClN3O2 — CID 174098649

About N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide

N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide (PubChem CID 174098649) has the molecular formula C33H42ClN3O2 and a molecular weight of 548.17 g/mol. Its IUPAC name is N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
• PubChem CID: 174098649
• Molecular Formula: C33H42ClN3O2
• Molecular Weight: 548.17 g/mol
• Exact Mass: 547.30
• IUPAC Name: N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCCCC3)c3cccc(C(=CN)/C=N/C4CC4)c3)CC2)cc1Cl
• InChI: InChI=1S/C33H42ClN3O2/c1-39-32-17-14-27(19-31(32)34)24-12-10-23(11-13-24)22-37(33(38)25-6-3-2-4-7-25)30-9-5-8-26(18-30)28(20-35)21-36-29-15-16-29/h5,8-9,14,17-21,23-25,29H,2-4,6-7,10-13,15-16,22,35H2,1H3/b28-20?,36-21+
• InChIKey: YKIVGBASNYZUOR-YKZYDCGESA-N
• XLogP: 7.77
• TPSA: 67.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.17
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?

The IUPAC name of N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide (CID 174098649) is N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCCCC3)c3cccc(C(=CN)/C=N/C4CC4)c3)CC2)cc1Cl.

What is the InChIKey of N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?

The InChIKey is YKIVGBASNYZUOR-YKZYDCGESA-N. The full InChI is InChI=1S/C33H42ClN3O2/c1-39-32-17-14-27(19-31(32)34)24-12-10-23(11-13-24)22-37(33(38)25-6-3-2-4-7-25)30-9-5-8-26(18-30)28(20-35)21-36-29-15-16-29/h5,8-9,14,17-21,23-25,29H,2-4,6-7,10-13,15-16,22,35H2,1H3/b28-20?,36-21+.

What are the key properties of N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?

N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide has a molecular weight of 548.17 g/mol, XLogP of 7.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 174098649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).