ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride

C19H28ClN2O4- — CID 53350564

IUPACethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride
SMILESCCCOc1ccc(C(=O)CCN2CCN(C(=O)OCC)CC2)cc1.[Cl-]
InChIInChI=1S/C19H28N2O4.ClH/c1-3-15-25-17-7-5-16(6-8-17)18(22)9-10-20-11-13-21(14-12-20)19(23)24-4-2;/h5-8H,3-4,9-15H2,1-2H3;1H/p-1
InChIKeyMLAGISNHRSIMML-UHFFFAOYSA-M
MW383.90 g/mol
LogP-0.17
Rot. Bonds8

About ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride

ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride (PubChem CID 53350564) has the molecular formula C19H28ClN2O4- and a molecular weight of 383.90 g/mol. Its IUPAC name is ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride.

Molecular Properties

Compound Nameethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride
PubChem CID53350564
Molecular FormulaC19H28ClN2O4-
Molecular Weight383.90 g/mol
Exact Mass383.17
IUPAC Nameethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride
SMILESCCCOc1ccc(C(=O)CCN2CCN(C(=O)OCC)CC2)cc1.[Cl-]
InChIInChI=1S/C19H28N2O4.ClH/c1-3-15-25-17-7-5-16(6-8-17)18(22)9-10-20-11-13-21(14-12-20)19(23)24-4-2;/h5-8H,3-4,9-15H2,1-2H3;1H/p-1
InChIKeyMLAGISNHRSIMML-UHFFFAOYSA-M
XLogP-0.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride
CID 53350490
3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one
CID 71751784
ethyl 4-[3-(4-fluorophenoxy)propyl]piperazine-1-carboxylate
CID 10710086
ethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride
CID 54611705
1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-1-one
CID 66821978
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519
1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]ethanone
CID 78789869
3-ethoxy-1-(4-propoxyphenyl)propan-1-one
CID 105096969
3-[4-(3-phenoxypropanoyl)piperazin-1-yl]-1-phenylpropan-1-one
CID 110398614
1-(2-methyl-4-propoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 566846
1-(4-phenoxyphenyl)-3-(4-propylpiperazin-1-yl)propan-1-one
CID 15870243
ethyl 3-oxo-3-(4-propoxyphenyl)propanoate
CID 10682113

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride?
The IUPAC name of ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride (CID 53350564) is ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride.
What is the SMILES notation for ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride?
The canonical SMILES for ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride is CCCOc1ccc(C(=O)CCN2CCN(C(=O)OCC)CC2)cc1.[Cl-].
What is the InChIKey of ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride?
The InChIKey is MLAGISNHRSIMML-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28N2O4.ClH/c1-3-15-25-17-7-5-16(6-8-17)18(22)9-10-20-11-13-21(14-12-20)19(23)24-4-2;/h5-8H,3-4,9-15H2,1-2H3;1H/p-1.
What are the key properties of ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride?
ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride has a molecular weight of 383.90 g/mol, XLogP of -0.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride is sourced from PubChem (CID 53350564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).