ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate

C16H24N2O3 — CID 60648259

IUPACethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C16H24N2O3/c1-3-21-16(20)5-4-10-17-12-15(19)18-11-14-8-6-13(2)7-9-14/h6-9,17H,3-5,10-12H2,1-2H3,(H,18,19)
InChIKeyATGYNJQSVQZUBQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.54
Rot. Bonds9

About ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate

ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate (PubChem CID 60648259) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate
PubChem CID60648259
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C16H24N2O3/c1-3-21-16(20)5-4-10-17-12-15(19)18-11-14-8-6-13(2)7-9-14/h6-9,17H,3-5,10-12H2,1-2H3,(H,18,19)
InChIKeyATGYNJQSVQZUBQ-UHFFFAOYSA-N
XLogP1.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate 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-[(4-methylphenyl)methylamino]butanoate
CID 60687567
2-[3-(dimethylamino)propylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 108995048
ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate
CID 78760490
ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate
CID 60687680
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid
CID 103252914
ethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate
CID 60648237
N-[(4-methylphenyl)methyl]-3-(pentylamino)propanamide
CID 109019794
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
2-[2-(4-methoxyphenyl)ethylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 108997174
ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate
CID 79984845
ethyl 4-(4-methylphenyl)butanoate
CID 10013221

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate (CID 60648259) is ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate is CCOC(=O)CCCNCC(=O)NCc1ccc(C)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate?
The InChIKey is ATGYNJQSVQZUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-21-16(20)5-4-10-17-12-15(19)18-11-14-8-6-13(2)7-9-14/h6-9,17H,3-5,10-12H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate?
ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate has a molecular weight of 292.38 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate is sourced from PubChem (CID 60648259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).