ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate

C13H18N4O4 — CID 62921611

IUPACethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1N(CC(N)=O)CC(N)=O
InChIInChI=1S/C13H18N4O4/c1-2-21-13(20)9-5-8(14)3-4-10(9)17(6-11(15)18)7-12(16)19/h3-5H,2,6-7,14H2,1H3,(H2,15,18)(H2,16,19)
InChIKeyNIIQUZBRYKVEDR-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.78
Rot. Bonds7

About ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate

ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate (PubChem CID 62921611) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate
PubChem CID62921611
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Nameethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1N(CC(N)=O)CC(N)=O
InChIInChI=1S/C13H18N4O4/c1-2-21-13(20)9-5-8(14)3-4-10(9)17(6-11(15)18)7-12(16)19/h3-5H,2,6-7,14H2,1H3,(H2,15,18)(H2,16,19)
InChIKeyNIIQUZBRYKVEDR-UHFFFAOYSA-N
XLogP-0.78
TPSA141.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate?
The IUPAC name of ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate (CID 62921611) is ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate.
What is the SMILES notation for ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate?
The canonical SMILES for ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate is CCOC(=O)c1cc(N)ccc1N(CC(N)=O)CC(N)=O.
What is the InChIKey of ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate?
The InChIKey is NIIQUZBRYKVEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-2-21-13(20)9-5-8(14)3-4-10(9)17(6-11(15)18)7-12(16)19/h3-5H,2,6-7,14H2,1H3,(H2,15,18)(H2,16,19).
What are the key properties of ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate?
ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate has a molecular weight of 294.31 g/mol, XLogP of -0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate is sourced from PubChem (CID 62921611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).