[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate

C13H16ClN3O4 — CID 8806757

IUPAC[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESCCNC(=O)CNC(=O)COC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H16ClN3O4/c1-2-16-11(18)6-17-12(19)7-21-13(20)9-5-8(14)3-4-10(9)15/h3-5H,2,6-7,15H2,1H3,(H,16,18)(H,17,19)
InChIKeyCTOTWVOMIVSIQK-UHFFFAOYSA-N
MW313.74 g/mol
LogP0.33
Rot. Bonds6

About [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate

[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate (PubChem CID 8806757) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
PubChem CID8806757
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESCCNC(=O)CNC(=O)COC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H16ClN3O4/c1-2-16-11(18)6-17-12(19)7-21-13(20)9-5-8(14)3-4-10(9)15/h3-5H,2,6-7,15H2,1H3,(H,16,18)(H,17,19)
InChIKeyCTOTWVOMIVSIQK-UHFFFAOYSA-N
XLogP0.33
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 50.33
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

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471728
[2-(4-ethylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472473
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806754
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471723
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289524
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203065
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806743
[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864446
[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472435
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2,4-di(propan-2-yl)benzoate
CID 8561645
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286413

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The IUPAC name of [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate (CID 8806757) is [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate.
What is the SMILES notation for [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The canonical SMILES for [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate is CCNC(=O)CNC(=O)COC(=O)c1cc(Cl)ccc1N.
What is the InChIKey of [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The InChIKey is CTOTWVOMIVSIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-2-16-11(18)6-17-12(19)7-21-13(20)9-5-8(14)3-4-10(9)15/h3-5H,2,6-7,15H2,1H3,(H,16,18)(H,17,19).
What are the key properties of [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate has a molecular weight of 313.74 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate is sourced from PubChem (CID 8806757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).