(E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H28N2O4 — CID 99903531

IUPAC(E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC[C@@H]2CCCN2c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O4/c1-27-20-14-17(15-21(28-2)23(20)29-3)11-12-22(26)24-16-19-10-7-13-25(19)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,19H,7,10,13,16H2,1-3H3,(H,24,26)/b12-11+/t19-/m0/s1
InChIKeyZKHOBMJVMLPPFK-CVTTXWKISA-N
MW396.49 g/mol
LogP3.51
Rot. Bonds8

About (E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 99903531) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID99903531
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC[C@@H]2CCCN2c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O4/c1-27-20-14-17(15-21(28-2)23(20)29-3)11-12-22(26)24-16-19-10-7-13-25(19)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,19H,7,10,13,16H2,1-3H3,(H,24,26)/b12-11+/t19-/m0/s1
InChIKeyZKHOBMJVMLPPFK-CVTTXWKISA-N
XLogP3.51
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 ≤ 53.51
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

N-[(1-phenylpyrrolidin-2-yl)methyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 90619835
(E)-3-(furan-2-yl)-N-[(1-phenylpyrrolidin-2-yl)methyl]prop-2-enamide
CID 72719259
methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767565
(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90490216
(E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90521658
2-(3-methylphenoxy)-N-[(1-phenylpyrrolidin-2-yl)methyl]acetamide
CID 90619766
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-N'-(2-phenylacetyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
CID 24637532
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
(E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17452538
(E)-N-[2-(N-methylanilino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24560393
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 99903531) is (E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NC[C@@H]2CCCN2c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is ZKHOBMJVMLPPFK-CVTTXWKISA-N. The full InChI is InChI=1S/C23H28N2O4/c1-27-20-14-17(15-21(28-2)23(20)29-3)11-12-22(26)24-16-19-10-7-13-25(19)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,19H,7,10,13,16H2,1-3H3,(H,24,26)/b12-11+/t19-/m0/s1.
What are the key properties of (E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 396.49 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 99903531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).