1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one

C19H26N2O3 — CID 172889777

IUPAC1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2ccc(OC(C)C)cc2)C[C@@H]1CC
InChIInChI=1S/C19H26N2O3/c1-5-16-13-20(11-12-21(16)18(22)6-2)19(23)15-7-9-17(10-8-15)24-14(3)4/h6-10,14,16H,2,5,11-13H2,1,3-4H3/t16-/m0/s1
InChIKeyCZICFSJSXOBIIZ-INIZCTEOSA-N
MW330.43 g/mol
LogP2.72
Rot. Bonds5

About 1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one

1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 172889777) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID172889777
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2ccc(OC(C)C)cc2)C[C@@H]1CC
InChIInChI=1S/C19H26N2O3/c1-5-16-13-20(11-12-21(16)18(22)6-2)19(23)15-7-9-17(10-8-15)24-14(3)4/h6-10,14,16H,2,5,11-13H2,1,3-4H3/t16-/m0/s1
InChIKeyCZICFSJSXOBIIZ-INIZCTEOSA-N
XLogP2.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.72
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

1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 172888204
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 66262351
1-[4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800028
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172888753
[(3S)-3-hydroxypiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 39950124
1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805535
[3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 114801057
(4-aminophenyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63603575
1-(4-propan-2-yloxybenzoyl)piperidine-4-carboxylic acid
CID 17200636
1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one
CID 167152312
3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806888
(4-butan-2-yloxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111825794

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 172889777) is 1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2ccc(OC(C)C)cc2)C[C@@H]1CC.
What is the InChIKey of 1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CZICFSJSXOBIIZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-5-16-13-20(11-12-21(16)18(22)6-2)19(23)15-7-9-17(10-8-15)24-14(3)4/h6-10,14,16H,2,5,11-13H2,1,3-4H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 330.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172889777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).