3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide

C29H40N2O5 — CID 91252358

IUPAC3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide
SMILESCOC[C@@H]1CCCN1CCCN(CC(C)=Cc1ccccc1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C29H40N2O5/c1-22(17-23-11-7-6-8-12-23)20-31(16-10-15-30-14-9-13-25(30)21-33-2)29(32)24-18-26(34-3)28(36-5)27(19-24)35-4/h6-8,11-12,17-19,25H,9-10,13-16,20-21H2,1-5H3/t25-/m0/s1
InChIKeyNREFQKFABIWUIJ-VWLOTQADSA-N
MW496.65 g/mol
LogP4.76
Rot. Bonds13

About 3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide

3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide (PubChem CID 91252358) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide
PubChem CID91252358
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Name3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide
SMILESCOC[C@@H]1CCCN1CCCN(CC(C)=Cc1ccccc1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C29H40N2O5/c1-22(17-23-11-7-6-8-12-23)20-31(16-10-15-30-14-9-13-25(30)21-33-2)29(32)24-18-26(34-3)28(36-5)27(19-24)35-4/h6-8,11-12,17-19,25H,9-10,13-16,20-21H2,1-5H3/t25-/m0/s1
InChIKeyNREFQKFABIWUIJ-VWLOTQADSA-N
XLogP4.76
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 42700768
(2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide
CID 68682739
3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 68703499
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 68682538
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
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
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-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 87539342
N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 42705612
N-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 59052282
3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide
CID 59052012
N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide
CID 59131210

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide (CID 91252358) is 3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide is COC[C@@H]1CCCN1CCCN(CC(C)=Cc1ccccc1)C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide?
The InChIKey is NREFQKFABIWUIJ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-22(17-23-11-7-6-8-12-23)20-31(16-10-15-30-14-9-13-25(30)21-33-2)29(32)24-18-26(34-3)28(36-5)27(19-24)35-4/h6-8,11-12,17-19,25H,9-10,13-16,20-21H2,1-5H3/t25-/m0/s1.
What are the key properties of 3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide?
3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide has a molecular weight of 496.65 g/mol, XLogP of 4.76, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide is sourced from PubChem (CID 91252358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).