[3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate

C14H20N2O3 — CID 62627716

IUPAC[3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCCC(=O)NC(C)C)cc1N
InChIInChI=1S/C14H20N2O3/c1-9(2)16-13(17)6-7-19-14(18)11-5-4-10(3)12(15)8-11/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,17)
InChIKeyUVPNJEYGUUEWQB-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.65
Rot. Bonds5

About [3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate

[3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate (PubChem CID 62627716) 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] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate
PubChem CID62627716
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name[3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCCC(=O)NC(C)C)cc1N
InChIInChI=1S/C14H20N2O3/c1-9(2)16-13(17)6-7-19-14(18)11-5-4-10(3)12(15)8-11/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,17)
InChIKeyUVPNJEYGUUEWQB-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

[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 60665621
[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate
CID 102706150
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate
CID 62625918
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate
CID 62626625
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289552
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
3-amino-N-butan-2-yl-4-methylbenzamide
CID 16771437
(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate
CID 63450626
3-amino-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 93081126
2-methylpentyl 3-amino-4-methylbenzoate
CID 62265210
[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate
CID 104784112

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate?
The IUPAC name of [3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate (CID 62627716) is [3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate?
The canonical SMILES for [3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate is Cc1ccc(C(=O)OCCC(=O)NC(C)C)cc1N.
What is the InChIKey of [3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate?
The InChIKey is UVPNJEYGUUEWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)16-13(17)6-7-19-14(18)11-5-4-10(3)12(15)8-11/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,17).
What are the key properties of [3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate?
[3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-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] 3-amino-4-methylbenzoate is sourced from PubChem (CID 62627716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).