ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate

C15H23N3O3 — CID 115545550

IUPACethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate
SMILESCCCCN(CC(N)=O)c1cccc(C(=O)OCC)c1N
InChIInChI=1S/C15H23N3O3/c1-3-5-9-18(10-13(16)19)12-8-6-7-11(14(12)17)15(20)21-4-2/h6-8H,3-5,9-10,17H2,1-2H3,(H2,16,19)
InChIKeyNLCDKADRKCQWED-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.54
Rot. Bonds8

About ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate

ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate (PubChem CID 115545550) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate
PubChem CID115545550
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nameethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate
SMILESCCCCN(CC(N)=O)c1cccc(C(=O)OCC)c1N
InChIInChI=1S/C15H23N3O3/c1-3-5-9-18(10-13(16)19)12-8-6-7-11(14(12)17)15(20)21-4-2/h6-8H,3-5,9-10,17H2,1-2H3,(H2,16,19)
InChIKeyNLCDKADRKCQWED-UHFFFAOYSA-N
XLogP1.54
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate
CID 115545965
ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate
CID 115545578
3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
CID 112578598
2-[N-butyl-2-(hydroxymethyl)anilino]acetamide
CID 55003388
2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide
CID 114879596
2-(4-amino-N-butyl-2-methylanilino)acetamide
CID 55002760
2-(2-amino-N-(2-amino-2-oxoethyl)-3-methylanilino)acetamide
CID 114041266
ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate
CID 115545495
ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate
CID 62921611
ethyl 2-amino-3-propylbenzoate
CID 60835647
ethyl 2-amino-5-(dibutylamino)benzoate
CID 63425143
ethyl 2-amino-3-octoxybenzoate
CID 115547094

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate?
The IUPAC name of ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate (CID 115545550) is ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate is CCCCN(CC(N)=O)c1cccc(C(=O)OCC)c1N.
What is the InChIKey of ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate?
The InChIKey is NLCDKADRKCQWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-5-9-18(10-13(16)19)12-8-6-7-11(14(12)17)15(20)21-4-2/h6-8H,3-5,9-10,17H2,1-2H3,(H2,16,19).
What are the key properties of ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate?
ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate has a molecular weight of 293.37 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate is sourced from PubChem (CID 115545550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).