ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate

C15H22N2O3 — CID 86908699

IUPACethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate
SMILESCCCCNC(=O)CNc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H22N2O3/c1-3-5-10-16-14(18)11-17-13-8-6-12(7-9-13)15(19)20-4-2/h6-9,17H,3-5,10-11H2,1-2H3,(H,16,18)
InChIKeyWGASEKGEKPDEKC-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.19
Rot. Bonds8

About ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate

ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate (PubChem CID 86908699) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate
PubChem CID86908699
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate
SMILESCCCCNC(=O)CNc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H22N2O3/c1-3-5-10-16-14(18)11-17-13-8-6-12(7-9-13)15(19)20-4-2/h6-9,17H,3-5,10-11H2,1-2H3,(H,16,18)
InChIKeyWGASEKGEKPDEKC-UHFFFAOYSA-N
XLogP2.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.19
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-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate
CID 108995337
2-(4-bromoanilino)-N-butylacetamide
CID 39385109
N-butyl-4-[[2-[4-(butylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54832366
ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate
CID 109006003
N-ethyl-4-[[2-(heptylamino)-2-oxoethyl]amino]benzamide
CID 54839527
4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54840779
ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate
CID 109010353
N-butyl-2-(3,4-diethoxyanilino)acetamide
CID 60672654
4-[[2-(4-acetamidoanilino)acetyl]amino]-N-butylbenzamide
CID 54809409
ethyl 4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]amino]benzoate
CID 29470932
ethyl 4-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]benzoate
CID 109007993
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate (CID 86908699) is ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate is CCCCNC(=O)CNc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate?
The InChIKey is WGASEKGEKPDEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-5-10-16-14(18)11-17-13-8-6-12(7-9-13)15(19)20-4-2/h6-9,17H,3-5,10-11H2,1-2H3,(H,16,18).
What are the key properties of ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate?
ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate has a molecular weight of 278.35 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 86908699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).