(3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate

C14H19ClN2O2 — CID 90699718

IUPAC(3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate
SMILESCCN1CCN(C(=O)OCc2cccc(Cl)c2)CC1
InChIInChI=1S/C14H19ClN2O2/c1-2-16-6-8-17(9-7-16)14(18)19-11-12-4-3-5-13(15)10-12/h3-5,10H,2,6-9,11H2,1H3
InChIKeyYXFVMHREDPIBFP-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.61
Rot. Bonds3

About (3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate

(3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate (PubChem CID 90699718) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate
PubChem CID90699718
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name(3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate
SMILESCCN1CCN(C(=O)OCc2cccc(Cl)c2)CC1
InChIInChI=1S/C14H19ClN2O2/c1-2-16-6-8-17(9-7-16)14(18)19-11-12-4-3-5-13(15)10-12/h3-5,10H,2,6-9,11H2,1H3
InChIKeyYXFVMHREDPIBFP-UHFFFAOYSA-N
XLogP2.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Carbamic acid, (2-(diethylamino)ethyl)-, o-chlorobenzyl ester, monohydrochloride
CID 58427
Carbamic acid, (2-(diethylamino)ethyl)-, p-chlorobenzyl ester, monohydrochloride
CID 58429
(4-Chlorophenyl)methyl dimethylcarbamate
CID 12963457
Benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
Benzyl 4-ethylpiperazine-1-carboxylate
CID 54368838
3,5-Dichlorobenzyl piperazine-1-carboxylate
CID 59474105
Benzyl 4-cyanopiperazine-1-carboxylate
CID 85979252
benzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate
CID 99820794
Benzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 23069771
(3-chlorophenyl)methyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate
CID 54218937
Benzyl 4-(1-fluoro-2-methylpropan-2-yl)piperazine-1-carboxylate
CID 66592460
(3-Chloro-4-fluorophenyl)methyl piperidine-1-carboxylate
CID 66720542

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate (CID 90699718) is (3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate is CCN1CCN(C(=O)OCc2cccc(Cl)c2)CC1.
What is the InChIKey of (3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate?
The InChIKey is YXFVMHREDPIBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-2-16-6-8-17(9-7-16)14(18)19-11-12-4-3-5-13(15)10-12/h3-5,10H,2,6-9,11H2,1H3.
What are the key properties of (3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate?
(3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate has a molecular weight of 282.77 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 4-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 90699718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).