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

C30H36N2O2 — CID 129427225

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

N-cyclohexyl-N-[[(3S,4R)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 129427225) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is N-cyclohexyl-N-[[(3S,4R)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[[(3S,4R)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
• PubChem CID: 129427225
• Molecular Formula: C30H36N2O2
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.28
• IUPAC Name: N-cyclohexyl-N-[[(3S,4R)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
• SMILES: Cc1ccccc1[C@@H]1CN(Cc2ccco2)C[C@H]1CN(C(=O)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C30H36N2O2/c1-23-11-8-9-17-28(23)29-22-31(21-27-16-10-18-34-27)19-25(29)20-32(26-14-6-3-7-15-26)30(33)24-12-4-2-5-13-24/h2,4-5,8-13,16-18,25-26,29H,3,6-7,14-15,19-22H2,1H3/t25-,29+/m0/s1
• InChIKey: ADDHYRFDVZGMRR-ABYGYWHVSA-N
• XLogP: 6.28
• TPSA: 36.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-N-[[(3S,4R)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide (CID 129427225) is N-cyclohexyl-N-[[(3S,4R)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide.

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

The canonical SMILES for N-cyclohexyl-N-[[(3S,4R)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide is Cc1ccccc1[C@@H]1CN(Cc2ccco2)C[C@H]1CN(C(=O)c1ccccc1)C1CCCCC1.

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

The InChIKey is ADDHYRFDVZGMRR-ABYGYWHVSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-23-11-8-9-17-28(23)29-22-31(21-27-16-10-18-34-27)19-25(29)20-32(26-14-6-3-7-15-26)30(33)24-12-4-2-5-13-24/h2,4-5,8-13,16-18,25-26,29H,3,6-7,14-15,19-22H2,1H3/t25-,29+/m0/s1.

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

N-cyclohexyl-N-[[(3S,4R)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 456.63 g/mol, XLogP of 6.28, 7 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-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 129427225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).