methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate

C15H19ClN2O4 — CID 110803291

IUPACmethyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate
SMILESCCOc1ccc(C(=O)N2CCN(C(=O)OC)CC2)cc1Cl
InChIInChI=1S/C15H19ClN2O4/c1-3-22-13-5-4-11(10-12(13)16)14(19)17-6-8-18(9-7-17)15(20)21-2/h4-5,10H,3,6-9H2,1-2H3
InChIKeyKDJCPTMSHSPICX-UHFFFAOYSA-N
MW326.78 g/mol
LogP2.26
Rot. Bonds3

About methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate

methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate (PubChem CID 110803291) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate
PubChem CID110803291
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Namemethyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate
SMILESCCOc1ccc(C(=O)N2CCN(C(=O)OC)CC2)cc1Cl
InChIInChI=1S/C15H19ClN2O4/c1-3-22-13-5-4-11(10-12(13)16)14(19)17-6-8-18(9-7-17)15(20)21-2/h4-5,10H,3,6-9H2,1-2H3
InChIKeyKDJCPTMSHSPICX-UHFFFAOYSA-N
XLogP2.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604
(3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804844
(3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 137338195
methyl 4-(4-methoxy-3-propan-2-ylbenzoyl)piperazine-1-carboxylate
CID 110803260
(3-chloro-4-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 95970558
(3-ethoxy-4-methoxyphenyl)-piperazin-1-ylmethanone
CID 39260978
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
3-chloro-4-ethoxy-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 100774361
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 27768598
(3,4-diethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400534
ethyl 4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809000
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate (CID 110803291) is methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate is CCOc1ccc(C(=O)N2CCN(C(=O)OC)CC2)cc1Cl.
What is the InChIKey of methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate?
The InChIKey is KDJCPTMSHSPICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-3-22-13-5-4-11(10-12(13)16)14(19)17-6-8-18(9-7-17)15(20)21-2/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate?
methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate has a molecular weight of 326.78 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 110803291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).