N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(pyrrolidin-2-ylmethyl)benzamide

C₅₅H₇₂N₄O₆ — CID 159892088

About N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(pyrrolidin-2-ylmethyl)benzamide

N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(pyrrolidin-2-ylmethyl)benzamide (PubChem CID 159892088) has the molecular formula C₅₅H₇₂N₄O₆ and a molecular weight of 885.20 g/mol. Its IUPAC name is N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(pyrrolidin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(pyrrolidin-2-ylmethyl)benzamide
• PubChem CID: 159892088
• Molecular Formula: C₅₅H₇₂N₄O₆
• Molecular Weight: 885.20 g/mol
• Exact Mass: 884.55
• IUPAC Name: N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(pyrrolidin-2-ylmethyl)benzamide
• SMILES: COc1cc(OC)cc(C(=O)N(C/C(C)=C/c2ccccc2)CC2CCCN2)c1.COc1cc(OC)cc(C(=O)N(C/C(C)=C/c2ccccc2)CC2CCCN2CC2CCCCC2)c1
• InChI: InChI=1S/C31H42N2O3.C24H30N2O3/c1-24(17-25-11-6-4-7-12-25)21-33(31(34)27-18-29(35-2)20-30(19-27)36-3)23-28-15-10-16-32(28)22-26-13-8-5-9-14-26;1-18(12-19-8-5-4-6-9-19)16-26(17-21-10-7-11-25-21)24(27)20-13-22(28-2)15-23(14-20)29-3/h4,6-7,11-12,17-20,26,28H,5,8-10,13-16,21-23H2,1-3H3;4-6,8-9,12-15,21,25H,7,10-11,16-17H2,1-3H3/b24-17+;18-12+
• InChIKey: NUWOBLPNDMMQBP-XKGFLDOGSA-N
• XLogP: 10.30
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.20
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(pyrrolidin-2-ylmethyl)benzamide?

The IUPAC name of N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(pyrrolidin-2-ylmethyl)benzamide (CID 159892088) is N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(pyrrolidin-2-ylmethyl)benzamide.

What is the SMILES notation for N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(pyrrolidin-2-ylmethyl)benzamide?

The canonical SMILES for N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(pyrrolidin-2-ylmethyl)benzamide is COc1cc(OC)cc(C(=O)N(C/C(C)=C/c2ccccc2)CC2CCCN2)c1.COc1cc(OC)cc(C(=O)N(C/C(C)=C/c2ccccc2)CC2CCCN2CC2CCCCC2)c1.

What is the InChIKey of N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(pyrrolidin-2-ylmethyl)benzamide?

The InChIKey is NUWOBLPNDMMQBP-XKGFLDOGSA-N. The full InChI is InChI=1S/C31H42N2O3.C24H30N2O3/c1-24(17-25-11-6-4-7-12-25)21-33(31(34)27-18-29(35-2)20-30(19-27)36-3)23-28-15-10-16-32(28)22-26-13-8-5-9-14-26;1-18(12-19-8-5-4-6-9-19)16-26(17-21-10-7-11-25-21)24(27)20-13-22(28-2)15-23(14-20)29-3/h4,6-7,11-12,17-20,26,28H,5,8-10,13-16,21-23H2,1-3H3;4-6,8-9,12-15,21,25H,7,10-11,16-17H2,1-3H3/b24-17+;18-12+.

What are the key properties of N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(pyrrolidin-2-ylmethyl)benzamide?

N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(pyrrolidin-2-ylmethyl)benzamide has a molecular weight of 885.20 g/mol, XLogP of 10.30, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;3,5-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(pyrrolidin-2-ylmethyl)benzamide is sourced from PubChem (CID 159892088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159892088 — identifiers, structure, computed properties (public domain)

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