[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate

C12H16N4O4 — CID 61322567

IUPAC[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)NC(N)=O)cc1N
InChIInChI=1S/C12H16N4O4/c1-16(2)9-4-3-7(5-8(9)13)11(18)20-6-10(17)15-12(14)19/h3-5H,6,13H2,1-2H3,(H3,14,15,17,19)
InChIKeyKPSQVVNLRDPQBL-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.31
Rot. Bonds4

About [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate

[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate (PubChem CID 61322567) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
PubChem CID61322567
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)NC(N)=O)cc1N
InChIInChI=1S/C12H16N4O4/c1-16(2)9-4-3-7(5-8(9)13)11(18)20-6-10(17)15-12(14)19/h3-5H,6,13H2,1-2H3,(H3,14,15,17,19)
InChIKeyKPSQVVNLRDPQBL-UHFFFAOYSA-N
XLogP-0.31
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61323136
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
CID 61322622
[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61321239
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61322799
(2-oxo-2-pyrrolidin-1-ylethyl) 3-amino-4-(dimethylamino)benzoate
CID 61323137
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435
[4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate
CID 63892536
2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 61308490
2-propoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 63685987
[2-(carbamoylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2627221
[2-(carbamoylamino)-2-oxoethyl] 4-iodobenzoate
CID 2469650
(4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate
CID 61320857

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate (CID 61322567) is [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC(=O)NC(N)=O)cc1N.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate?
The InChIKey is KPSQVVNLRDPQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-16(2)9-4-3-7(5-8(9)13)11(18)20-6-10(17)15-12(14)19/h3-5H,6,13H2,1-2H3,(H3,14,15,17,19).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate?
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate has a molecular weight of 280.28 g/mol, XLogP of -0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate is sourced from PubChem (CID 61322567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).