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

C27H36N2O4 — CID 68682538

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide
SMILESCCN1CCC[C@H]1CN(CC(C)=Cc1ccccc1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H36N2O4/c1-6-28-14-10-13-23(28)19-29(18-20(2)15-21-11-8-7-9-12-21)27(30)22-16-24(31-3)26(33-5)25(17-22)32-4/h7-9,11-12,15-17,23H,6,10,13-14,18-19H2,1-5H3/t23-/m0/s1
InChIKeyNANNIMOPINBHNU-QHCPKHFHSA-N
MW452.60 g/mol
LogP4.74
Rot. Bonds10

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

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide (PubChem CID 68682538) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide
PubChem CID68682538
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide
SMILESCCN1CCC[C@H]1CN(CC(C)=Cc1ccccc1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H36N2O4/c1-6-28-14-10-13-23(28)19-29(18-20(2)15-21-11-8-7-9-12-21)27(30)22-16-24(31-3)26(33-5)25(17-22)32-4/h7-9,11-12,15-17,23H,6,10,13-14,18-19H2,1-5H3/t23-/m0/s1
InChIKeyNANNIMOPINBHNU-QHCPKHFHSA-N
XLogP4.74
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 68703499
3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 91252358
N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 42705612
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
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 94078088
N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 46323120
7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 15941457
N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide
CID 59131210
N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide
CID 10076452
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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide (CID 68682538) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide is CCN1CCC[C@H]1CN(CC(C)=Cc1ccccc1)C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide?
The InChIKey is NANNIMOPINBHNU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-6-28-14-10-13-23(28)19-29(18-20(2)15-21-11-8-7-9-12-21)27(30)22-16-24(31-3)26(33-5)25(17-22)32-4/h7-9,11-12,15-17,23H,6,10,13-14,18-19H2,1-5H3/t23-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide has a molecular weight of 452.60 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide is sourced from PubChem (CID 68682538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).