3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide

C27H36N2O4 — CID 59052012

IUPAC3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide
SMILESCOc1cc(C(=O)N(C/C=C(\C)c2ccccc2)CCC2CCCN2C)cc(OC)c1OC
InChIInChI=1S/C27H36N2O4/c1-20(21-10-7-6-8-11-21)13-16-29(17-14-23-12-9-15-28(23)2)27(30)22-18-24(31-3)26(33-5)25(19-22)32-4/h6-8,10-11,13,18-19,23H,9,12,14-17H2,1-5H3/b20-13+
InChIKeyJWIWHXDOHRMGSW-DEDYPNTBSA-N
MW452.60 g/mol
LogP4.74
Rot. Bonds10

About 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide

3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide (PubChem CID 59052012) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide
PubChem CID59052012
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide
SMILESCOc1cc(C(=O)N(C/C=C(\C)c2ccccc2)CCC2CCCN2C)cc(OC)c1OC
InChIInChI=1S/C27H36N2O4/c1-20(21-10-7-6-8-11-21)13-16-29(17-14-23-12-9-15-28(23)2)27(30)22-18-24(31-3)26(33-5)25(19-22)32-4/h6-8,10-11,13,18-19,23H,9,12,14-17H2,1-5H3/b20-13+
InChIKeyJWIWHXDOHRMGSW-DEDYPNTBSA-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

3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 68703499
N-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 90750670
N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 155982383
2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)-N-(naphthalen-1-ylmethyl)ethanamine;naphthalene-1-carbaldehyde;3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-(naphthalen-1-ylmethyl)benzamide
CID 159388470
N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 59502253
3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 91252358
N-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 59052282
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 68682538
N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 155982385
(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-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 42700768
N-[[5,6-bis(ethenyl)-2-pyridinyl]methyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;ethane;3,4,5-trimethoxy-N-[3-(2-methylpropylamino)propyl]-N-naphthalen-2-ylbenzamide
CID 143210539

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide (CID 59052012) is 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide is COc1cc(C(=O)N(C/C=C(\C)c2ccccc2)CCC2CCCN2C)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide?
The InChIKey is JWIWHXDOHRMGSW-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-20(21-10-7-6-8-11-21)13-16-29(17-14-23-12-9-15-28(23)2)27(30)22-18-24(31-3)26(33-5)25(19-22)32-4/h6-8,10-11,13,18-19,23H,9,12,14-17H2,1-5H3/b20-13+.
What are the key properties of 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide?
3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-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 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide is sourced from PubChem (CID 59052012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).