ethyl 4-(4-carbamoylanilino)butanoate

C13H18N2O3 — CID 60679098

IUPACethyl 4-(4-carbamoylanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H18N2O3/c1-2-18-12(16)4-3-9-15-11-7-5-10(6-8-11)13(14)17/h5-8,15H,2-4,9H2,1H3,(H2,14,17)
InChIKeyGFPSTJYFYRWMRW-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.54
Rot. Bonds7

About ethyl 4-(4-carbamoylanilino)butanoate

ethyl 4-(4-carbamoylanilino)butanoate (PubChem CID 60679098) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 4-(4-carbamoylanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-carbamoylanilino)butanoate
PubChem CID60679098
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 4-(4-carbamoylanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H18N2O3/c1-2-18-12(16)4-3-9-15-11-7-5-10(6-8-11)13(14)17/h5-8,15H,2-4,9H2,1H3,(H2,14,17)
InChIKeyGFPSTJYFYRWMRW-UHFFFAOYSA-N
XLogP1.54
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-(3-carbamoylanilino)hexanoate
CID 107808980
ethyl 6-(4-formylanilino)hexanoate
CID 22448233
ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate
CID 64579141
ethyl 3-anilinopropanoate
CID 10910393
ethyl 3-(4-methylanilino)propanoate
CID 23052674
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
ethyl 3-(3-carbamoylanilino)propanoate
CID 114003548
4-(4-aminobutylamino)benzamide
CID 117097342
ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate
CID 21163264

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-carbamoylanilino)butanoate?
The IUPAC name of ethyl 4-(4-carbamoylanilino)butanoate (CID 60679098) is ethyl 4-(4-carbamoylanilino)butanoate.
What is the SMILES notation for ethyl 4-(4-carbamoylanilino)butanoate?
The canonical SMILES for ethyl 4-(4-carbamoylanilino)butanoate is CCOC(=O)CCCNc1ccc(C(N)=O)cc1.
What is the InChIKey of ethyl 4-(4-carbamoylanilino)butanoate?
The InChIKey is GFPSTJYFYRWMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-18-12(16)4-3-9-15-11-7-5-10(6-8-11)13(14)17/h5-8,15H,2-4,9H2,1H3,(H2,14,17).
What are the key properties of ethyl 4-(4-carbamoylanilino)butanoate?
ethyl 4-(4-carbamoylanilino)butanoate has a molecular weight of 250.30 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-carbamoylanilino)butanoate is sourced from PubChem (CID 60679098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).