N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide

C35H46N2O4 — CID 143088027

About N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide

N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide (PubChem CID 143088027) has the molecular formula C35H46N2O4 and a molecular weight of 558.76 g/mol. Its IUPAC name is N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
• PubChem CID: 143088027
• Molecular Formula: C35H46N2O4
• Molecular Weight: 558.76 g/mol
• Exact Mass: 558.35
• IUPAC Name: N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
• SMILES: COc1cc(C(=O)N(CCCN2CCC(CC3C=CC=CC3)CC2)C/C(C)=C/c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C35H46N2O4/c1-27(22-28-12-7-5-8-13-28)26-37(35(38)31-24-32(39-2)34(41-4)33(25-31)40-3)19-11-18-36-20-16-30(17-21-36)23-29-14-9-6-10-15-29/h5-10,12-14,22,24-25,29-30H,11,15-21,23,26H2,1-4H3/b27-22+
• InChIKey: CIQUMMNKKFXUKP-HPNDGRJYSA-N
• XLogP: 6.88
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.76
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?

The IUPAC name of N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide (CID 143088027) is N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide.

What is the SMILES notation for N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?

The canonical SMILES for N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide is COc1cc(C(=O)N(CCCN2CCC(CC3C=CC=CC3)CC2)C/C(C)=C/c2ccccc2)cc(OC)c1OC.

What is the InChIKey of N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?

The InChIKey is CIQUMMNKKFXUKP-HPNDGRJYSA-N. The full InChI is InChI=1S/C35H46N2O4/c1-27(22-28-12-7-5-8-13-28)26-37(35(38)31-24-32(39-2)34(41-4)33(25-31)40-3)19-11-18-36-20-16-30(17-21-36)23-29-14-9-6-10-15-29/h5-10,12-14,22,24-25,29-30H,11,15-21,23,26H2,1-4H3/b27-22+.

What are the key properties of N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?

N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide has a molecular weight of 558.76 g/mol, XLogP of 6.88, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide is sourced from PubChem (CID 143088027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).