[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate

C13H18N2O3 — CID 62325192

IUPAC[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate
SMILESCCNC(=O)CCOC(=O)c1cccc(C)c1N
InChIInChI=1S/C13H18N2O3/c1-3-15-11(16)7-8-18-13(17)10-6-4-5-9(2)12(10)14/h4-6H,3,7-8,14H2,1-2H3,(H,15,16)
InChIKeySEKUWIUZPODRRU-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.26
Rot. Bonds5

About [3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate

[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate (PubChem CID 62325192) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate
PubChem CID62325192
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate
SMILESCCNC(=O)CCOC(=O)c1cccc(C)c1N
InChIInChI=1S/C13H18N2O3/c1-3-15-11(16)7-8-18-13(17)10-6-4-5-9(2)12(10)14/h4-6H,3,7-8,14H2,1-2H3,(H,15,16)
InChIKeySEKUWIUZPODRRU-UHFFFAOYSA-N
XLogP1.26
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.26
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-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate
CID 62625918
3-(2-amino-3-methylbenzoyl)oxypropanoic acid
CID 63949943
2-methylsulfonylethyl 2-amino-3-methylbenzoate
CID 61321149
5-hydroxypentyl 2-amino-3-methylbenzoate
CID 62229599
6-hydroxyhexyl 2-amino-3-methylbenzoate
CID 103925149
bromo 2-amino-3-methylbenzoate
CID 174426723
ethoxymethyl 2-amino-3-methylbenzoate
CID 65369778
[2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate
CID 51616264
[3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
CID 62325208
(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
CID 102978979
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683

Frequently Asked Questions

What is the IUPAC name of [3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate?
The IUPAC name of [3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate (CID 62325192) is [3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate.
What is the SMILES notation for [3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate?
The canonical SMILES for [3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate is CCNC(=O)CCOC(=O)c1cccc(C)c1N.
What is the InChIKey of [3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate?
The InChIKey is SEKUWIUZPODRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-15-11(16)7-8-18-13(17)10-6-4-5-9(2)12(10)14/h4-6H,3,7-8,14H2,1-2H3,(H,15,16).
What are the key properties of [3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate?
[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate has a molecular weight of 250.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate is sourced from PubChem (CID 62325192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).