[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate

C15H22N2O3 — CID 102706150

IUPAC[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCCC(=O)NC(C)C)cc1N
InChIInChI=1S/C15H22N2O3/c1-9(2)17-14(18)5-6-20-15(19)12-8-13(16)11(4)7-10(12)3/h7-9H,5-6,16H2,1-4H3,(H,17,18)
InChIKeyQHMYBQZNXIWKBK-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.96
Rot. Bonds5

About [3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate

[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate (PubChem CID 102706150) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is [3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate.

Molecular Properties

Compound Name[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate
PubChem CID102706150
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCCC(=O)NC(C)C)cc1N
InChIInChI=1S/C15H22N2O3/c1-9(2)17-14(18)5-6-20-15(19)12-8-13(16)11(4)7-10(12)3/h7-9H,5-6,16H2,1-4H3,(H,17,18)
InChIKeyQHMYBQZNXIWKBK-UHFFFAOYSA-N
XLogP1.96
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.96
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-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate
CID 104538497
[3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate
CID 62627716
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate
CID 62626625
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate
CID 62625918
2-methoxyethyl 5-amino-2,4-dimethylbenzoate
CID 104538496
[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate
CID 104784112
3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate
CID 102706208
5-amino-2,4-dimethyl-N-(5-methylhexan-2-yl)benzamide
CID 102705072
2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate
CID 106728906
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dimethylbenzoate
CID 102706272
[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 60665621
2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate
CID 103179344

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate?
The IUPAC name of [3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate (CID 102706150) is [3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate.
What is the SMILES notation for [3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate?
The canonical SMILES for [3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate is Cc1cc(C)c(C(=O)OCCC(=O)NC(C)C)cc1N.
What is the InChIKey of [3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate?
The InChIKey is QHMYBQZNXIWKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9(2)17-14(18)5-6-20-15(19)12-8-13(16)11(4)7-10(12)3/h7-9H,5-6,16H2,1-4H3,(H,17,18).
What are the key properties of [3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate?
[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate has a molecular weight of 278.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate is sourced from PubChem (CID 102706150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).