1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine

C16H25ClN2O2 — CID 4741631

IUPAC1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine
SMILESCOc1ccc(C(C)N2CCN(CCCl)CC2)c(OC)c1
InChIInChI=1S/C16H25ClN2O2/c1-13(19-10-8-18(7-6-17)9-11-19)15-5-4-14(20-2)12-16(15)21-3/h4-5,12-13H,6-11H2,1-3H3
InChIKeyCILQRZUPOPOABV-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.62
Rot. Bonds6

About 1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine

1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine (PubChem CID 4741631) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine
PubChem CID4741631
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine
SMILESCOc1ccc(C(C)N2CCN(CCCl)CC2)c(OC)c1
InChIInChI=1S/C16H25ClN2O2/c1-13(19-10-8-18(7-6-17)9-11-19)15-5-4-14(20-2)12-16(15)21-3/h4-5,12-13H,6-11H2,1-3H3
InChIKeyCILQRZUPOPOABV-UHFFFAOYSA-N
XLogP2.62
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2051192
2-chloro-1-[4-[1-(2,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2757465
4-[4-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051210
4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051207
1-[1-(2-chloro-4-methoxyphenyl)ethyl]azetidine
CID 175883284
1-[2-chloro-2-(2,4-dimethoxyphenyl)ethyl]piperidine
CID 82215428
2-(4-benzhydrylpiperazin-1-yl)-1-(2,4-dimethoxyphenyl)ethanol
CID 10071478
N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine
CID 115896882
2-(2,4-dimethoxyphenyl)-N-methyl-2-(4-methylpiperazin-1-yl)ethanamine
CID 22692561
1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride
CID 11427409
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
1-(4-methoxybutyl)-4-[(1R)-1-(2-methoxyphenyl)ethyl]piperazine
CID 97214554

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine?
The IUPAC name of 1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine (CID 4741631) is 1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine.
What is the SMILES notation for 1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine?
The canonical SMILES for 1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine is COc1ccc(C(C)N2CCN(CCCl)CC2)c(OC)c1.
What is the InChIKey of 1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine?
The InChIKey is CILQRZUPOPOABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-13(19-10-8-18(7-6-17)9-11-19)15-5-4-14(20-2)12-16(15)21-3/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of 1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine?
1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine has a molecular weight of 312.84 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 4741631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).