ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate

C15H21NO3 — CID 60637398

IUPACethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H21NO3/c1-4-19-14(17)6-5-9-16-15(18)13-8-7-11(2)12(3)10-13/h7-8,10H,4-6,9H2,1-3H3,(H,16,18)
InChIKeyMQKSFGDCDVHEPU-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.38
Rot. Bonds6

About ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate

ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate (PubChem CID 60637398) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
PubChem CID60637398
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H21NO3/c1-4-19-14(17)6-5-9-16-15(18)13-8-7-11(2)12(3)10-13/h7-8,10H,4-6,9H2,1-3H3,(H,16,18)
InChIKeyMQKSFGDCDVHEPU-UHFFFAOYSA-N
XLogP2.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate
CID 103734908
ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate
CID 103999025
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 32698206
ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate
CID 59127058
N-hexyl-3,4-dimethylbenzamide
CID 4523484
ethyl 6-[(4-hydroxybenzoyl)amino]hexanoate
CID 23657410
ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
CID 112702353
ethyl 4-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]butanoate
CID 102712457
ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate
CID 78785631
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate
CID 103830570

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate?
The IUPAC name of ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate (CID 60637398) is ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate?
The InChIKey is MQKSFGDCDVHEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-19-14(17)6-5-9-16-15(18)13-8-7-11(2)12(3)10-13/h7-8,10H,4-6,9H2,1-3H3,(H,16,18).
What are the key properties of ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate?
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate has a molecular weight of 263.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate is sourced from PubChem (CID 60637398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).