[2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate

C13H16N2O3 — CID 61321740

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate
SMILESCc1cccc(N)c1C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C13H16N2O3/c1-8-3-2-4-10(14)12(8)13(17)18-7-11(16)15-9-5-6-9/h2-4,9H,5-7,14H2,1H3,(H,15,16)
InChIKeyDNZDQPAHMJDGGK-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.01
Rot. Bonds4

About [2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate

[2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate (PubChem CID 61321740) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate
PubChem CID61321740
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate
SMILESCc1cccc(N)c1C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C13H16N2O3/c1-8-3-2-4-10(14)12(8)13(17)18-7-11(16)15-9-5-6-9/h2-4,9H,5-7,14H2,1H3,(H,15,16)
InChIKeyDNZDQPAHMJDGGK-UHFFFAOYSA-N
XLogP1.01
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2096945
cyclopropylmethyl 2-amino-6-methylbenzoate
CID 61310985
[2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate
CID 63099058
cyclopentylmethyl 2-amino-6-methylbenzoate
CID 61343221
[2-(cyclooctylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578328
[2-(cyclopropylamino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2568997
[2-(cyclooctylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2489093
(5-methyloxolan-2-yl)methyl 2-amino-6-methylbenzoate
CID 103136986
[2-(cyclopropylamino)-2-oxoethyl] 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate
CID 47003761
[2-(cyclopropylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2715031
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-amino-6-methylbenzoate
CID 61320786
methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 104824355

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate (CID 61321740) is [2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate is Cc1cccc(N)c1C(=O)OCC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate?
The InChIKey is DNZDQPAHMJDGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-3-2-4-10(14)12(8)13(17)18-7-11(16)15-9-5-6-9/h2-4,9H,5-7,14H2,1H3,(H,15,16).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate has a molecular weight of 248.28 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-amino-6-methylbenzoate is sourced from PubChem (CID 61321740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).