N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide

C36H46N4O2 — CID 166959761

About N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide

N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide (PubChem CID 166959761) has the molecular formula C36H46N4O2 and a molecular weight of 566.79 g/mol. Its IUPAC name is N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide
• PubChem CID: 166959761
• Molecular Formula: C36H46N4O2
• Molecular Weight: 566.79 g/mol
• Exact Mass: 566.36
• IUPAC Name: N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide
• SMILES: C/N=C/C1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C)c3)CC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1
• InChI: InChI=1S/C36H46N4O2/c1-25-19-31(15-18-35(25)42-3)28-11-9-27(10-12-28)23-39(36(41)29-13-7-26(8-14-29)21-37-2)34-6-4-5-30(20-34)32-22-38-40(24-32)33-16-17-33/h4-6,15,18-22,24,26-29,33H,7-14,16-17,23H2,1-3H3/b37-21+
• InChIKey: XXEJZLHZOMMTNI-FDALDRLYSA-N
• XLogP: 8.02
• TPSA: 59.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.79
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide?

The IUPAC name of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide (CID 166959761) is N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide?

The canonical SMILES for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide is C/N=C/C1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C)c3)CC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1.

What is the InChIKey of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide?

The InChIKey is XXEJZLHZOMMTNI-FDALDRLYSA-N. The full InChI is InChI=1S/C36H46N4O2/c1-25-19-31(15-18-35(25)42-3)28-11-9-27(10-12-28)23-39(36(41)29-13-7-26(8-14-29)21-37-2)34-6-4-5-30(20-34)32-22-38-40(24-32)33-16-17-33/h4-6,15,18-22,24,26-29,33H,7-14,16-17,23H2,1-3H3/b37-21+.

What are the key properties of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide?

N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide has a molecular weight of 566.79 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 166959761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).