ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate

C15H23N3O3 — CID 138532691

IUPACethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate
SMILESCCOC(=O)C(C)N(CC)c1ccc(N)c(NC(C)=O)c1
InChIInChI=1S/C15H23N3O3/c1-5-18(10(3)15(20)21-6-2)12-7-8-13(16)14(9-12)17-11(4)19/h7-10H,5-6,16H2,1-4H3,(H,17,19)
InChIKeyBXBAOHWQSPXISK-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.01
Rot. Bonds6

About ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate

ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate (PubChem CID 138532691) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate
PubChem CID138532691
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nameethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate
SMILESCCOC(=O)C(C)N(CC)c1ccc(N)c(NC(C)=O)c1
InChIInChI=1S/C15H23N3O3/c1-5-18(10(3)15(20)21-6-2)12-7-8-13(16)14(9-12)17-11(4)19/h7-10H,5-6,16H2,1-4H3,(H,17,19)
InChIKeyBXBAOHWQSPXISK-UHFFFAOYSA-N
XLogP2.01
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.01
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-(3-acetamido-4-amino-N-ethylanilino)acetate
CID 129215644
N-[2-amino-5-[2-cyanoethyl(ethyl)amino]phenyl]acetamide
CID 155150500
2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
CID 134354679
ethyl 2-amino-5-[propan-2-yl(propyl)amino]benzoate
CID 61307358
1-(4-amino-N-ethyl-3-methylanilino)ethanol;sulfuric acid
CID 22245549
N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]acetamide
CID 20567278
1-(4-amino-N,3-diethylanilino)ethanol
CID 70408787
1-[2-amino-5-[1-(dimethylamino)propan-2-yl-ethylamino]phenyl]ethanone
CID 103187601
ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate
CID 63423618
2-amino-4-[ethyl(1-methoxypropan-2-yl)amino]benzoic acid
CID 104500467
N'-(2-amino-5-methylphenyl)-N-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108532401
ethyl 2-(4-formyl-N-methylanilino)propanoate
CID 12038866

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate?
The IUPAC name of ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate (CID 138532691) is ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate.
What is the SMILES notation for ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate?
The canonical SMILES for ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate is CCOC(=O)C(C)N(CC)c1ccc(N)c(NC(C)=O)c1.
What is the InChIKey of ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate?
The InChIKey is BXBAOHWQSPXISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-5-18(10(3)15(20)21-6-2)12-7-8-13(16)14(9-12)17-11(4)19/h7-10H,5-6,16H2,1-4H3,(H,17,19).
What are the key properties of ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate?
ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate has a molecular weight of 293.37 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate is sourced from PubChem (CID 138532691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).