[2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate

C13H18N2O3 — CID 61320671

IUPAC[2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCCN(C)C(=O)COC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C13H18N2O3/c1-4-15(3)12(16)8-18-13(17)10-6-5-9(2)11(14)7-10/h5-7H,4,8,14H2,1-3H3
InChIKeyXTUPOUWOKUQSRS-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.21
Rot. Bonds4

About [2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate

[2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate (PubChem CID 61320671) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
PubChem CID61320671
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCCN(C)C(=O)COC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C13H18N2O3/c1-4-15(3)12(16)8-18-13(17)10-6-5-9(2)11(14)7-10/h5-7H,4,8,14H2,1-3H3
InChIKeyXTUPOUWOKUQSRS-UHFFFAOYSA-N
XLogP1.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[cyclopropyl(ethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 61488844
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289508
[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289469
[2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate
CID 61321408
[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 60665621
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289524
[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005
3-amino-N-(2-ethoxyethyl)-N,4-dimethylbenzamide
CID 81052864
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764973
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
CID 61379950

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The IUPAC name of [2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate (CID 61320671) is [2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The canonical SMILES for [2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate is CCN(C)C(=O)COC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of [2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The InChIKey is XTUPOUWOKUQSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-15(3)12(16)8-18-13(17)10-6-5-9(2)11(14)7-10/h5-7H,4,8,14H2,1-3H3.
What are the key properties of [2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate?
[2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate has a molecular weight of 250.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate is sourced from PubChem (CID 61320671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).