1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone

C20H21ClN4O — CID 176676950

IUPAC1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone
SMILESC=Cc1ncc(-c2cc(Cl)cc(C3CNCCN3C(C)=O)c2)cc1N=C
InChIInChI=1S/C20H21ClN4O/c1-4-18-19(22-3)10-16(11-24-18)14-7-15(9-17(21)8-14)20-12-23-5-6-25(20)13(2)26/h4,7-11,20,23H,1,3,5-6,12H2,2H3
InChIKeyGUZQDZRPVLBSHH-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.87
Rot. Bonds4

About 1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone

1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 176676950) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone
PubChem CID176676950
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone
SMILESC=Cc1ncc(-c2cc(Cl)cc(C3CNCCN3C(C)=O)c2)cc1N=C
InChIInChI=1S/C20H21ClN4O/c1-4-18-19(22-3)10-16(11-24-18)14-7-15(9-17(21)8-14)20-12-23-5-6-25(20)13(2)26/h4,7-11,20,23H,1,3,5-6,12H2,2H3
InChIKeyGUZQDZRPVLBSHH-UHFFFAOYSA-N
XLogP3.87
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 140908351
[2-(3-chlorophenyl)piperazin-1-yl]-(5-chloro-2-pyridinyl)methanone
CID 120802965
1-[2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 110257792
[2-(3-chlorophenyl)piperazin-1-yl]-pyrazin-2-ylmethanone;dihydrochloride
CID 120802029
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-methoxypropan-1-one
CID 120803481
2-(3,4-dichlorophenyl)piperazine-1-carboxylic acid
CID 22037137
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one
CID 120803381
2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone
CID 70137134
7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone
CID 120803541
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 120802410
[2-(3-chlorophenyl)piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone;hydrochloride
CID 120802183
1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 54446440

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone (CID 176676950) is 1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone is C=Cc1ncc(-c2cc(Cl)cc(C3CNCCN3C(C)=O)c2)cc1N=C.
What is the InChIKey of 1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is GUZQDZRPVLBSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-4-18-19(22-3)10-16(11-24-18)14-7-15(9-17(21)8-14)20-12-23-5-6-25(20)13(2)26/h4,7-11,20,23H,1,3,5-6,12H2,2H3.
What are the key properties of 1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone?
1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 368.87 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 176676950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).