1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one

C16H20ClN3O3 — CID 172887313

IUPAC1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Cl)cnc2OC)C(CC)C1
InChIInChI=1S/C16H20ClN3O3/c1-4-12-10-19(14(21)5-2)6-7-20(12)16(22)13-8-11(17)9-18-15(13)23-3/h5,8-9,12H,2,4,6-7,10H2,1,3H3
InChIKeyTWZQUCPZTZLJIO-UHFFFAOYSA-N
MW337.81 g/mol
LogP1.99
Rot. Bonds4

About 1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one

1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 172887313) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID172887313
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Cl)cnc2OC)C(CC)C1
InChIInChI=1S/C16H20ClN3O3/c1-4-12-10-19(14(21)5-2)6-7-20(12)16(22)13-8-11(17)9-18-15(13)23-3/h5,8-9,12H,2,4,6-7,10H2,1,3H3
InChIKeyTWZQUCPZTZLJIO-UHFFFAOYSA-N
XLogP1.99
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172889777
1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 172887326
1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 15645960
1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 172889356
1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156511039
1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587199
2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide
CID 175096539
1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one
CID 167152312
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80504988
1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one
CID 146440008
1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120533892
(2-amino-5-chloro-4-pyridinyl)-(2-ethylpiperidin-1-yl)methanone
CID 114922134

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one (CID 172887313) is 1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2cc(Cl)cnc2OC)C(CC)C1.
What is the InChIKey of 1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is TWZQUCPZTZLJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-4-12-10-19(14(21)5-2)6-7-20(12)16(22)13-8-11(17)9-18-15(13)23-3/h5,8-9,12H,2,4,6-7,10H2,1,3H3.
What are the key properties of 1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one?
1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 337.81 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methoxypyridine-3-carbonyl)-3-ethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172887313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).