(E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide

C23H26N2O3 — CID 110306126

IUPAC(E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide
SMILESCOc1ccc(/C(C)=C/C(=O)N[C@H](C(=O)N2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O3/c1-17(18-10-12-20(28-2)13-11-18)16-21(26)24-22(19-8-4-3-5-9-19)23(27)25-14-6-7-15-25/h3-5,8-13,16,22H,6-7,14-15H2,1-2H3,(H,24,26)/b17-16+/t22-/m0/s1
InChIKeyAVMSGWBLXBRKCQ-QWYDYZLZSA-N
MW378.47 g/mol
LogP3.58
Rot. Bonds6

About (E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide

(E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide (PubChem CID 110306126) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide
PubChem CID110306126
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide
SMILESCOc1ccc(/C(C)=C/C(=O)N[C@H](C(=O)N2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O3/c1-17(18-10-12-20(28-2)13-11-18)16-21(26)24-22(19-8-4-3-5-9-19)23(27)25-14-6-7-15-25/h3-5,8-13,16,22H,6-7,14-15H2,1-2H3,(H,24,26)/b17-16+/t22-/m0/s1
InChIKeyAVMSGWBLXBRKCQ-QWYDYZLZSA-N
XLogP3.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]benzamide
CID 110286844
4-methoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide
CID 110287010
(Z)-N-[(4-methoxyphenyl)-phenylmethyl]-3-phenylbut-2-enamide
CID 53338507
4-methoxy-N-[2-[4-(methylamino)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide;hydrochloride
CID 119562927
4-methoxy-N-[2-oxo-1-phenyl-2-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]ethyl]benzamide;hydrochloride
CID 10139436
(2R)-2-[(4-methoxybenzoyl)amino]-2-phenylacetate
CID 6948068
4-chloro-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 110286769
4-methoxy-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide
CID 5021960
4-N-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)benzene-1,4-dicarboxamide
CID 90833775
(Z)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenylbut-2-en-1-one
CID 55909786
2-(4-methylphenoxy)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 110286775
3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide
CID 110287011

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide (CID 110306126) is (E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide is COc1ccc(/C(C)=C/C(=O)N[C@H](C(=O)N2CCCC2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide?
The InChIKey is AVMSGWBLXBRKCQ-QWYDYZLZSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-17(18-10-12-20(28-2)13-11-18)16-21(26)24-22(19-8-4-3-5-9-19)23(27)25-14-6-7-15-25/h3-5,8-13,16,22H,6-7,14-15H2,1-2H3,(H,24,26)/b17-16+/t22-/m0/s1.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide has a molecular weight of 378.47 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide is sourced from PubChem (CID 110306126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).