ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride

C17H24ClN2O4- — CID 53350490

IUPACethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride
SMILESCCOC(=O)N1CCN(CCC(=O)c2ccc(OC)cc2)CC1.[Cl-]
InChIInChI=1S/C17H24N2O4.ClH/c1-3-23-17(21)19-12-10-18(11-13-19)9-8-16(20)14-4-6-15(22-2)7-5-14;/h4-7H,3,8-13H2,1-2H3;1H/p-1
InChIKeyOTXZPDCYBYDTTP-UHFFFAOYSA-M
MW355.84 g/mol
LogP-0.95
Rot. Bonds6

About ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride

ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride (PubChem CID 53350490) has the molecular formula C17H24ClN2O4- and a molecular weight of 355.84 g/mol. Its IUPAC name is ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride.

Molecular Properties

Compound Nameethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride
PubChem CID53350490
Molecular FormulaC17H24ClN2O4-
Molecular Weight355.84 g/mol
Exact Mass355.14
IUPAC Nameethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride
SMILESCCOC(=O)N1CCN(CCC(=O)c2ccc(OC)cc2)CC1.[Cl-]
InChIInChI=1S/C17H24N2O4.ClH/c1-3-23-17(21)19-12-10-18(11-13-19)9-8-16(20)14-4-6-15(22-2)7-5-14;/h4-7H,3,8-13H2,1-2H3;1H/p-1
InChIKeyOTXZPDCYBYDTTP-UHFFFAOYSA-M
XLogP-0.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 53350564
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519
3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride
CID 18362769
1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;hydrochloride
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1-(4-ethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione
CID 110298179
3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 82064884
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
(4-ethoxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571371
ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride
CID 44828363
1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 110359021
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
ethyl 4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperazine-1-carboxylate
CID 91776475

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride?
The IUPAC name of ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride (CID 53350490) is ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride.
What is the SMILES notation for ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride?
The canonical SMILES for ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride is CCOC(=O)N1CCN(CCC(=O)c2ccc(OC)cc2)CC1.[Cl-].
What is the InChIKey of ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride?
The InChIKey is OTXZPDCYBYDTTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24N2O4.ClH/c1-3-23-17(21)19-12-10-18(11-13-19)9-8-16(20)14-4-6-15(22-2)7-5-14;/h4-7H,3,8-13H2,1-2H3;1H/p-1.
What are the key properties of ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride?
ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride has a molecular weight of 355.84 g/mol, XLogP of -0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride is sourced from PubChem (CID 53350490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).