ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate

C14H21N3O3 — CID 115544909

IUPACethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NCC(=O)NC(C)C)c1N
InChIInChI=1S/C14H21N3O3/c1-4-20-14(19)10-6-5-7-11(13(10)15)16-8-12(18)17-9(2)3/h5-7,9,16H,4,8,15H2,1-3H3,(H,17,18)
InChIKeyNMDCEORYPGUZPV-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.38
Rot. Bonds6

About ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate

ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate (PubChem CID 115544909) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
PubChem CID115544909
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nameethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NCC(=O)NC(C)C)c1N
InChIInChI=1S/C14H21N3O3/c1-4-20-14(19)10-6-5-7-11(13(10)15)16-8-12(18)17-9(2)3/h5-7,9,16H,4,8,15H2,1-3H3,(H,17,18)
InChIKeyNMDCEORYPGUZPV-UHFFFAOYSA-N
XLogP1.38
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 113332560
ethyl 2-[[2-oxo-2-(1-phenylethylamino)ethyl]amino]benzoate
CID 108997359
ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
CID 115546426
ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate
CID 115545631
ethyl 2-[[2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 42069343
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate
CID 62625918
2-amino-3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
CID 113411034
ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
CID 115545042
ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate
CID 114248563
ethyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 115545216
methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
CID 113332567
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate?
The IUPAC name of ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate (CID 115544909) is ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate is CCOC(=O)c1cccc(NCC(=O)NC(C)C)c1N.
What is the InChIKey of ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate?
The InChIKey is NMDCEORYPGUZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-20-14(19)10-6-5-7-11(13(10)15)16-8-12(18)17-9(2)3/h5-7,9,16H,4,8,15H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate?
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate has a molecular weight of 279.34 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate is sourced from PubChem (CID 115544909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).