ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate

C14H18ClNO3 — CID 63898323

IUPACethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-3-19-14(18)8-13(17)10-16(2)9-11-5-4-6-12(15)7-11/h4-7H,3,8-10H2,1-2H3
InChIKeyGBMMDVBXXQUFEY-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.29
Rot. Bonds7

About ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate

ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate (PubChem CID 63898323) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate
PubChem CID63898323
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Nameethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-3-19-14(18)8-13(17)10-16(2)9-11-5-4-6-12(15)7-11/h4-7H,3,8-10H2,1-2H3
InChIKeyGBMMDVBXXQUFEY-UHFFFAOYSA-N
XLogP2.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate
CID 63898313
ethyl 2-[[3-(aminomethyl)phenyl]methyl-methylamino]acetate
CID 63380673
1-[(3-chlorophenyl)methyl-methylamino]propan-2-one
CID 60650818
ethyl 2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetate
CID 60775299
ethyl 2-[[2-(3-chlorophenyl)acetyl]-methylamino]acetate
CID 60615788
tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
CID 123748358
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
hydrazinyl 3-[(3-chlorophenyl)methyl-methylamino]propanoate
CID 66337674
2-[(3-chlorophenyl)methyl-methylamino]-N,N-di(propan-2-yl)acetamide
CID 78790298
1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one
CID 79395557
N-(3-chlorophenyl)-2-[(3-chlorophenyl)methyl-methylamino]acetamide
CID 9251258
methyl 2-[(3-chlorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952814

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate (CID 63898323) is ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate is CCOC(=O)CC(=O)CN(C)Cc1cccc(Cl)c1.
What is the InChIKey of ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate?
The InChIKey is GBMMDVBXXQUFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-3-19-14(18)8-13(17)10-16(2)9-11-5-4-6-12(15)7-11/h4-7H,3,8-10H2,1-2H3.
What are the key properties of ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate?
ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate has a molecular weight of 283.76 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate is sourced from PubChem (CID 63898323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).