4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide

C33H45N3O3 — CID 146550313

About 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide

4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide (PubChem CID 146550313) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 146550313
• Molecular Formula: C33H45N3O3
• Molecular Weight: 531.74 g/mol
• Exact Mass: 531.35
• IUPAC Name: 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide
• SMILES: C=NN(C)/C=C(\C)c1cccc(N(CC2CCC(c3ccc(OC)c(C)c3)CC2)C(=O)C2CCC(O)CC2)c1
• InChI: InChI=1S/C33H45N3O3/c1-23-19-29(15-18-32(23)39-5)26-11-9-25(10-12-26)22-36(33(38)27-13-16-31(37)17-14-27)30-8-6-7-28(20-30)24(2)21-35(4)34-3/h6-8,15,18-21,25-27,31,37H,3,9-14,16-17,22H2,1-2,4-5H3/b24-21+
• InChIKey: UPUINAYHPCQLLV-DARPEHSRSA-N
• XLogP: 6.77
• TPSA: 65.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.74
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide (CID 146550313) is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide is C=NN(C)/C=C(\C)c1cccc(N(CC2CCC(c3ccc(OC)c(C)c3)CC2)C(=O)C2CCC(O)CC2)c1.

What is the InChIKey of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide?

The InChIKey is UPUINAYHPCQLLV-DARPEHSRSA-N. The full InChI is InChI=1S/C33H45N3O3/c1-23-19-29(15-18-32(23)39-5)26-11-9-25(10-12-26)22-36(33(38)27-13-16-31(37)17-14-27)30-8-6-7-28(20-30)24(2)21-35(4)34-3/h6-8,15,18-21,25-27,31,37H,3,9-14,16-17,22H2,1-2,4-5H3/b24-21+.

What are the key properties of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide?

4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 531.74 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 146550313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).