[1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate

C19H22ClN3O3 — CID 174703954

IUPAC[1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate
SMILESCC(=O)Oc1c(CN2CCNCC2)ccn(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C19H22ClN3O3/c1-14(24)26-18-16(12-22-10-7-21-8-11-22)6-9-23(19(18)25)13-15-4-2-3-5-17(15)20/h2-6,9,21H,7-8,10-13H2,1H3
InChIKeyNSAZKEFNMVYAED-UHFFFAOYSA-N
MW375.86 g/mol
LogP1.88
Rot. Bonds5

About [1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate

[1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate (PubChem CID 174703954) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate
PubChem CID174703954
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name[1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate
SMILESCC(=O)Oc1c(CN2CCNCC2)ccn(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C19H22ClN3O3/c1-14(24)26-18-16(12-22-10-7-21-8-11-22)6-9-23(19(18)25)13-15-4-2-3-5-17(15)20/h2-6,9,21H,7-8,10-13H2,1H3
InChIKeyNSAZKEFNMVYAED-UHFFFAOYSA-N
XLogP1.88
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate
CID 159034296
[1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate
CID 174666100
1-[(2-fluorophenyl)methyl]-3-hydroxy-4-(piperazin-1-ylmethyl)pyridin-2-one;methyl formate
CID 174654553
1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine
CID 120833653
1-[(2-ethylphenyl)methyl]piperazine
CID 62415674
1-(2-chlorophenyl)sulfonyl-3-hydroxy-4-(piperazin-1-ylmethyl)pyridin-2-one
CID 67194314
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
1-[(2-chlorophenyl)methyl]-3-iodopyridin-2-one
CID 79785092
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
1-(2-chlorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one
CID 116565588

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate (CID 174703954) is [1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate is CC(=O)Oc1c(CN2CCNCC2)ccn(Cc2ccccc2Cl)c1=O.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate?
The InChIKey is NSAZKEFNMVYAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-14(24)26-18-16(12-22-10-7-21-8-11-22)6-9-23(19(18)25)13-15-4-2-3-5-17(15)20/h2-6,9,21H,7-8,10-13H2,1H3.
What are the key properties of [1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate?
[1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate has a molecular weight of 375.86 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate is sourced from PubChem (CID 174703954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).