[4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone

C14H19ClN2O3 — CID 79732443

IUPAC[4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(CCCl)CC2)cc1O
InChIInChI=1S/C14H19ClN2O3/c1-20-13-3-2-11(10-12(13)18)14(19)17-8-6-16(5-4-15)7-9-17/h2-3,10,18H,4-9H2,1H3
InChIKeyGISKCGALESBJNB-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.40
Rot. Bonds4

About [4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone

[4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone (PubChem CID 79732443) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is [4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
PubChem CID79732443
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name[4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(CCCl)CC2)cc1O
InChIInChI=1S/C14H19ClN2O3/c1-20-13-3-2-11(10-12(13)18)14(19)17-8-6-16(5-4-15)7-9-17/h2-3,10,18H,4-9H2,1H3
InChIKeyGISKCGALESBJNB-UHFFFAOYSA-N
XLogP1.40
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63394328
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79673450
(3-hydroxy-4-methoxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 168948492
(3-amino-4-methoxyphenyl)-(4-propylpiperazin-1-yl)methanone
CID 16789157
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698
(3-hydroxy-4-methoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 79673435
(3-chloro-4-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 95970558
(3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79733149
(3,4-dimethoxyphenyl)-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
CID 113073794
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 21275342
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79672567

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone?
The IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone (CID 79732443) is [4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone?
The canonical SMILES for [4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(CCCl)CC2)cc1O.
What is the InChIKey of [4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone?
The InChIKey is GISKCGALESBJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-20-13-3-2-11(10-12(13)18)14(19)17-8-6-16(5-4-15)7-9-17/h2-3,10,18H,4-9H2,1H3.
What are the key properties of [4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone?
[4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone has a molecular weight of 298.77 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone is sourced from PubChem (CID 79732443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).