N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide

C31H41F2N3O3 — CID 69175482

About N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide

N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide (PubChem CID 69175482) has the molecular formula C31H41F2N3O3 and a molecular weight of 541.68 g/mol. Its IUPAC name is N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide
• PubChem CID: 69175482
• Molecular Formula: C31H41F2N3O3
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.31
• IUPAC Name: N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)CC2CCCN2CC2CCC(N)CC2)cc1OC
• InChI: InChI=1S/C31H41F2N3O3/c1-21(15-23-8-10-25(32)17-28(23)33)18-36(31(37)24-9-13-29(38-2)30(16-24)39-3)20-27-5-4-14-35(27)19-22-6-11-26(34)12-7-22/h8-10,13,15-17,22,26-27H,4-7,11-12,14,18-20,34H2,1-3H3/b21-15+
• InChIKey: HIKSDYLEBVNLDV-RCCKNPSSSA-N
• XLogP: 5.51
• TPSA: 68.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide (CID 69175482) is N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)CC2CCCN2CC2CCC(N)CC2)cc1OC.

What is the InChIKey of N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide?

The InChIKey is HIKSDYLEBVNLDV-RCCKNPSSSA-N. The full InChI is InChI=1S/C31H41F2N3O3/c1-21(15-23-8-10-25(32)17-28(23)33)18-36(31(37)24-9-13-29(38-2)30(16-24)39-3)20-27-5-4-14-35(27)19-22-6-11-26(34)12-7-22/h8-10,13,15-17,22,26-27H,4-7,11-12,14,18-20,34H2,1-3H3/b21-15+.

What are the key properties of N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide?

N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide has a molecular weight of 541.68 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 69175482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).