[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate

C14H20N2O3 — CID 62625918

IUPAC[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCCC(=O)NC(C)C)c1N
InChIInChI=1S/C14H20N2O3/c1-9(2)16-12(17)7-8-19-14(18)11-6-4-5-10(3)13(11)15/h4-6,9H,7-8,15H2,1-3H3,(H,16,17)
InChIKeyBGOFZKGMUSBJDG-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.65
Rot. Bonds5

About [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate

[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate (PubChem CID 62625918) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate
PubChem CID62625918
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCCC(=O)NC(C)C)c1N
InChIInChI=1S/C14H20N2O3/c1-9(2)16-12(17)7-8-19-14(18)11-6-4-5-10(3)13(11)15/h4-6,9H,7-8,15H2,1-3H3,(H,16,17)
InChIKeyBGOFZKGMUSBJDG-UHFFFAOYSA-N
XLogP1.65
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.65
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

[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate
CID 62325192
3-(2-amino-3-methylbenzoyl)oxypropanoic acid
CID 63949943
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate
CID 102706150
[3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate
CID 62627716
2-methylsulfonylethyl 2-amino-3-methylbenzoate
CID 61321149
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate
CID 62626625
5-hydroxypentyl 2-amino-3-methylbenzoate
CID 62229599
(3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate
CID 61322087
6-hydroxyhexyl 2-amino-3-methylbenzoate
CID 103925149

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate?
The IUPAC name of [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate (CID 62625918) is [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate.
What is the SMILES notation for [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate?
The canonical SMILES for [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OCCC(=O)NC(C)C)c1N.
What is the InChIKey of [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate?
The InChIKey is BGOFZKGMUSBJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)16-12(17)7-8-19-14(18)11-6-4-5-10(3)13(11)15/h4-6,9H,7-8,15H2,1-3H3,(H,16,17).
What are the key properties of [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate?
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate has a molecular weight of 264.32 g/mol, XLogP of 1.65, 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] 2-amino-3-methylbenzoate is sourced from PubChem (CID 62625918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).