(E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H28N2O4 — CID 17452538

IUPAC(E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O4/c1-27-20-13-18(14-21(28-2)23(20)29-3)9-10-22(26)24-19-11-12-25(16-19)15-17-7-5-4-6-8-17/h4-10,13-14,19H,11-12,15-16H2,1-3H3,(H,24,26)/b10-9+
InChIKeyGKRFIFLLYTZAEY-MDZDMXLPSA-N
MW396.49 g/mol
LogP3.12
Rot. Bonds8

About (E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 17452538) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID17452538
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O4/c1-27-20-13-18(14-21(28-2)23(20)29-3)9-10-22(26)24-19-11-12-25(16-19)15-17-7-5-4-6-8-17/h4-10,13-14,19H,11-12,15-16H2,1-3H3,(H,24,26)/b10-9+
InChIKeyGKRFIFLLYTZAEY-MDZDMXLPSA-N
XLogP3.12
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 26681698
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 43030202
(E)-N-(1-benzylpiperidin-4-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 26691379
(E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55700165
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
(Z)-3-(2-methoxyphenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 67915404
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 94717552
methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43949978
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 67845545
(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 15125273
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
(E)-N'-(2-phenylacetyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
CID 24637532

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 17452538) is (E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)C2)cc(OC)c1OC.
What is the InChIKey of (E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is GKRFIFLLYTZAEY-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-27-20-13-18(14-21(28-2)23(20)29-3)9-10-22(26)24-19-11-12-25(16-19)15-17-7-5-4-6-8-17/h4-10,13-14,19H,11-12,15-16H2,1-3H3,(H,24,26)/b10-9+.
What are the key properties of (E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 396.49 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17452538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).