(E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide

C24H29N3O3 — CID 30665525

IUPAC(E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C24H29N3O3/c1-18(25-23(28)14-11-19-9-12-21(30-3)13-10-19)24(29)27-16-15-26(2)17-22(27)20-7-5-4-6-8-20/h4-14,18,22H,15-17H2,1-3H3,(H,25,28)/b14-11+/t18-,22+/m0/s1
InChIKeyWVZJQNZRHVCHDI-NOZTZVSSSA-N
MW407.51 g/mol
LogP2.73
Rot. Bonds6

About (E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide (PubChem CID 30665525) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide
PubChem CID30665525
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C24H29N3O3/c1-18(25-23(28)14-11-19-9-12-21(30-3)13-10-19)24(29)27-16-15-26(2)17-22(27)20-7-5-4-6-8-20/h4-14,18,22H,15-17H2,1-3H3,(H,25,28)/b14-11+/t18-,22+/m0/s1
InChIKeyWVZJQNZRHVCHDI-NOZTZVSSSA-N
XLogP2.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
CID 51929991
2-methoxy-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 112685654
(E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 51337925
(E)-3-(4-methoxyphenyl)-N-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
CID 18161234
(4-methoxyphenyl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37332417
(E)-3-(4-methoxyphenyl)-N-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
CID 18160171
(E)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 51166216
(E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 55943474
4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 129376775
(2R)-2-amino-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 54991398
2-[(4-methyl-2-phenylpiperazine-1-carbonyl)amino]propanoic acid
CID 61181654
2-(2,5-dimethoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 78822334

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide (CID 30665525) is (E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide?
The InChIKey is WVZJQNZRHVCHDI-NOZTZVSSSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-18(25-23(28)14-11-19-9-12-21(30-3)13-10-19)24(29)27-16-15-26(2)17-22(27)20-7-5-4-6-8-20/h4-14,18,22H,15-17H2,1-3H3,(H,25,28)/b14-11+/t18-,22+/m0/s1.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide has a molecular weight of 407.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide is sourced from PubChem (CID 30665525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).