N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide

C34H43N3O — CID 98634851

About N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide

N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 98634851) has the molecular formula C34H43N3O and a molecular weight of 509.74 g/mol. Its IUPAC name is N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
• PubChem CID: 98634851
• Molecular Formula: C34H43N3O
• Molecular Weight: 509.74 g/mol
• Exact Mass: 509.34
• IUPAC Name: N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
• SMILES: Cc1ccccc1[C@@H]1CN(Cc2ccc(N(C)C)cc2)C[C@H]1CN(C(=O)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C34H43N3O/c1-26-12-10-11-17-32(26)33-25-36(22-27-18-20-30(21-19-27)35(2)3)23-29(33)24-37(31-15-8-5-9-16-31)34(38)28-13-6-4-7-14-28/h4,6-7,10-14,17-21,29,31,33H,5,8-9,15-16,22-25H2,1-3H3/t29-,33+/m0/s1
• InChIKey: QYHZWLNQVIHIEP-RYCFQHDISA-N
• XLogP: 6.75
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.74
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide?

The IUPAC name of N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide (CID 98634851) is N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide.

What is the SMILES notation for N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide?

The canonical SMILES for N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide is Cc1ccccc1[C@@H]1CN(Cc2ccc(N(C)C)cc2)C[C@H]1CN(C(=O)c1ccccc1)C1CCCCC1.

What is the InChIKey of N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide?

The InChIKey is QYHZWLNQVIHIEP-RYCFQHDISA-N. The full InChI is InChI=1S/C34H43N3O/c1-26-12-10-11-17-32(26)33-25-36(22-27-18-20-30(21-19-27)35(2)3)23-29(33)24-37(31-15-8-5-9-16-31)34(38)28-13-6-4-7-14-28/h4,6-7,10-14,17-21,29,31,33H,5,8-9,15-16,22-25H2,1-3H3/t29-,33+/m0/s1.

What are the key properties of N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide?

N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 509.74 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 98634851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).