N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide

C33H46N2O5 — CID 42705612

IUPACN-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
SMILESCCCCCCC(=O)N1CCC(CN(C/C(C)=C/c2ccccc2)C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C33H46N2O5/c1-6-7-8-12-15-31(36)34-18-16-27(17-19-34)24-35(23-25(2)20-26-13-10-9-11-14-26)33(37)28-21-29(38-3)32(40-5)30(22-28)39-4/h9-11,13-14,20-22,27H,6-8,12,15-19,23-24H2,1-5H3/b25-20+
InChIKeyZKEHWBGKXQFQPN-LKUDQCMESA-N
MW550.74 g/mol
LogP6.47
Rot. Bonds14

About N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide

N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide (PubChem CID 42705612) has the molecular formula C33H46N2O5 and a molecular weight of 550.74 g/mol. Its IUPAC name is N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide.

Molecular Properties

Compound NameN-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
PubChem CID42705612
Molecular FormulaC33H46N2O5
Molecular Weight550.74 g/mol
Exact Mass550.34
IUPAC NameN-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
SMILESCCCCCCC(=O)N1CCC(CN(C/C(C)=C/c2ccccc2)C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C33H46N2O5/c1-6-7-8-12-15-31(36)34-18-16-27(17-19-34)24-35(23-25(2)20-26-13-10-9-11-14-26)33(37)28-21-29(38-3)32(40-5)30(22-28)39-4/h9-11,13-14,20-22,27H,6-8,12,15-19,23-24H2,1-5H3/b25-20+
InChIKeyZKEHWBGKXQFQPN-LKUDQCMESA-N
XLogP6.47
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 68682538
N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]-N-(2-methyl-3-phenylprop-2-enyl)octanamide
CID 3653521
3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 68703499
N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 10006833
N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;N-(3-hydroxypropyl)-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 160848606
3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 42700768
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
3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 91252358
(2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide
CID 68682739
N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 87539342
N-(cyclopropylmethyl)-3,4,5-trimethoxy-N-propylbenzamide
CID 78785886
N-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 58927141

Frequently Asked Questions

What is the IUPAC name of N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?
The IUPAC name of N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide (CID 42705612) is N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide.
What is the SMILES notation for N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?
The canonical SMILES for N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide is CCCCCCC(=O)N1CCC(CN(C/C(C)=C/c2ccccc2)C(=O)c2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?
The InChIKey is ZKEHWBGKXQFQPN-LKUDQCMESA-N. The full InChI is InChI=1S/C33H46N2O5/c1-6-7-8-12-15-31(36)34-18-16-27(17-19-34)24-35(23-25(2)20-26-13-10-9-11-14-26)33(37)28-21-29(38-3)32(40-5)30(22-28)39-4/h9-11,13-14,20-22,27H,6-8,12,15-19,23-24H2,1-5H3/b25-20+.
What are the key properties of N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?
N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide has a molecular weight of 550.74 g/mol, XLogP of 6.47, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide is sourced from PubChem (CID 42705612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).