ethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride

C16H23Cl2NO3 — CID 24847655

IUPACethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride
SMILESCCOC(=O)C(NCCC(=O)c1ccc(Cl)cc1)C(C)C.Cl
InChIInChI=1S/C16H22ClNO3.ClH/c1-4-21-16(20)15(11(2)3)18-10-9-14(19)12-5-7-13(17)8-6-12;/h5-8,11,15,18H,4,9-10H2,1-3H3;1H
InChIKeyPWGPFBYBVXDACI-UHFFFAOYSA-N
MW348.27 g/mol
LogP3.51
Rot. Bonds8

About ethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride

ethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride (PubChem CID 24847655) has the molecular formula C16H23Cl2NO3 and a molecular weight of 348.27 g/mol. Its IUPAC name is ethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride
PubChem CID24847655
Molecular FormulaC16H23Cl2NO3
Molecular Weight348.27 g/mol
Exact Mass347.11
IUPAC Nameethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride
SMILESCCOC(=O)C(NCCC(=O)c1ccc(Cl)cc1)C(C)C.Cl
InChIInChI=1S/C16H22ClNO3.ClH/c1-4-21-16(20)15(11(2)3)18-10-9-14(19)12-5-7-13(17)8-6-12;/h5-8,11,15,18H,4,9-10H2,1-3H3;1H
InChIKeyPWGPFBYBVXDACI-UHFFFAOYSA-N
XLogP3.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride?
The IUPAC name of ethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride (CID 24847655) is ethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride.
What is the SMILES notation for ethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride?
The canonical SMILES for ethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride is CCOC(=O)C(NCCC(=O)c1ccc(Cl)cc1)C(C)C.Cl.
What is the InChIKey of ethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride?
The InChIKey is PWGPFBYBVXDACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3.ClH/c1-4-21-16(20)15(11(2)3)18-10-9-14(19)12-5-7-13(17)8-6-12;/h5-8,11,15,18H,4,9-10H2,1-3H3;1H.
What are the key properties of ethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride?
ethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride has a molecular weight of 348.27 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 24847655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).