[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate

C18H18FN3O4 — CID 9477531

IUPAC[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(F)cc2N)cc1C
InChIInChI=1S/C18H18FN3O4/c1-10-3-5-13(7-11(10)2)21-18(25)22-16(23)9-26-17(24)14-6-4-12(19)8-15(14)20/h3-8H,9,20H2,1-2H3,(H2,21,22,23,25)
InChIKeyCBDYKSWXAWYMPM-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.53
Rot. Bonds4

About [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate

[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate (PubChem CID 9477531) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate
PubChem CID9477531
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(F)cc2N)cc1C
InChIInChI=1S/C18H18FN3O4/c1-10-3-5-13(7-11(10)2)21-18(25)22-16(23)9-26-17(24)14-6-4-12(19)8-15(14)20/h3-8H,9,20H2,1-2H3,(H2,21,22,23,25)
InChIKeyCBDYKSWXAWYMPM-UHFFFAOYSA-N
XLogP2.53
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate
CID 166228493
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997816
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate
CID 27998134
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619845
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570088
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
CID 126215267
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27998090
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 27269010
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536650
1-(3,4-dimethylphenyl)-3-(4-fluorophenyl)urea
CID 27870039
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 40704389
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate (CID 9477531) is [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate is Cc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(F)cc2N)cc1C.
What is the InChIKey of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The InChIKey is CBDYKSWXAWYMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-10-3-5-13(7-11(10)2)21-18(25)22-16(23)9-26-17(24)14-6-4-12(19)8-15(14)20/h3-8H,9,20H2,1-2H3,(H2,21,22,23,25).
What are the key properties of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate has a molecular weight of 359.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 9477531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).