3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one

C18H24N2O3 — CID 172890049

IUPAC3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one
SMILESC=CC(=O)N1CCN(C(=O)CCc2ccccc2OC)[C@@H](C)C1
InChIInChI=1S/C18H24N2O3/c1-4-17(21)19-11-12-20(14(2)13-19)18(22)10-9-15-7-5-6-8-16(15)23-3/h4-8,14H,1,9-13H2,2-3H3/t14-/m0/s1
InChIKeyMHMOJYZRGCBKBK-AWEZNQCLSA-N
MW316.40 g/mol
LogP1.87
Rot. Bonds5

About 3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one

3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one (PubChem CID 172890049) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one
PubChem CID172890049
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one
SMILESC=CC(=O)N1CCN(C(=O)CCc2ccccc2OC)[C@@H](C)C1
InChIInChI=1S/C18H24N2O3/c1-4-17(21)19-11-12-20(14(2)13-19)18(22)10-9-15-7-5-6-8-16(15)23-3/h4-8,14H,1,9-13H2,2-3H3/t14-/m0/s1
InChIKeyMHMOJYZRGCBKBK-AWEZNQCLSA-N
XLogP1.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-acetyl-4-[3-(2-methoxyphenyl)propanoyl]piperazine-2-carboxamide
CID 125004165
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875
(2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid
CID 95194118
3-(2-methoxyphenyl)-1-(4-phenoxypiperidin-1-yl)propan-1-one
CID 110396740
1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 166411179
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
1-(4-cyclopentylpiperazin-1-yl)-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 18456289
methyl N-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]carbamate
CID 110822101
1-[4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55471047
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 95758872
1-[4-(1-cyclopropylethyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 110708802

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one (CID 172890049) is 3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one is C=CC(=O)N1CCN(C(=O)CCc2ccccc2OC)[C@@H](C)C1.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one?
The InChIKey is MHMOJYZRGCBKBK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-17(21)19-11-12-20(14(2)13-19)18(22)10-9-15-7-5-6-8-16(15)23-3/h4-8,14H,1,9-13H2,2-3H3/t14-/m0/s1.
What are the key properties of 3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one?
3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one has a molecular weight of 316.40 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 172890049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).