N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide

C31H35IN2O2 — CID 173087134

About N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide

N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide (PubChem CID 173087134) has the molecular formula C31H35IN2O2 and a molecular weight of 594.54 g/mol. Its IUPAC name is N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide
• PubChem CID: 173087134
• Molecular Formula: C31H35IN2O2
• Molecular Weight: 594.54 g/mol
• Exact Mass: 594.17
• IUPAC Name: N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide
• SMILES: Cc1ccc(-c2ccc3c(c2)C=C(C(=O)N(C)c2ccc(CN4CCCCC4)cc2)CCO3)cc1.I
• InChI: InChI=1S/C31H34N2O2.HI/c1-23-6-10-25(11-7-23)26-12-15-30-28(20-26)21-27(16-19-35-30)31(34)32(2)29-13-8-24(9-14-29)22-33-17-4-3-5-18-33;/h6-15,20-21H,3-5,16-19,22H2,1-2H3;1H
• InChIKey: MHYFMOJAWMVONW-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.54
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide?

The IUPAC name of N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide (CID 173087134) is N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide.

What is the SMILES notation for N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide?

The canonical SMILES for N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)N(C)c2ccc(CN4CCCCC4)cc2)CCO3)cc1.I.

What is the InChIKey of N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide?

The InChIKey is MHYFMOJAWMVONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2.HI/c1-23-6-10-25(11-7-23)26-12-15-30-28(20-26)21-27(16-19-35-30)31(34)32(2)29-13-8-24(9-14-29)22-33-17-4-3-5-18-33;/h6-15,20-21H,3-5,16-19,22H2,1-2H3;1H.

What are the key properties of N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide?

N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide has a molecular weight of 594.54 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide is sourced from PubChem (CID 173087134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).