amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate

C19H21N3O4 — CID 163742908

IUPACamino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc(C(=O)ON)cc2)cc1
InChIInChI=1S/C19H21N3O4/c1-19(2,3)15-10-8-13(9-11-15)17(24)22-21-16(23)12-4-6-14(7-5-12)18(25)26-20/h4-11H,20H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyLJINTCMBYMSZGV-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.09
Rot. Bonds3

About amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate

amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate (PubChem CID 163742908) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate.

Molecular Properties

Compound Nameamino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate
PubChem CID163742908
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Nameamino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc(C(=O)ON)cc2)cc1
InChIInChI=1S/C19H21N3O4/c1-19(2,3)15-10-8-13(9-11-15)17(24)22-21-16(23)12-4-6-14(7-5-12)18(25)26-20/h4-11H,20H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyLJINTCMBYMSZGV-UHFFFAOYSA-N
XLogP2.09
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate
CID 2489555
amino 4-(trifluoromethyl)benzoate
CID 23201930
4-tert-butyl-N'-(4-phenoxybenzoyl)benzohydrazide
CID 7980024
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
1-N',6-N'-bis(4-tert-butylbenzoyl)hexanedihydrazide
CID 4209045
4-tert-butyl-N'-[2-(4-tert-butylphenoxy)acetyl]benzohydrazide
CID 3311747
4-tert-butylbenzohydrazide;hydrochloride
CID 175372968
methyl 4-(2-aminopropan-2-yl)benzoate;hydrochloride
CID 75365746
phosphono 4-tert-butylbenzenecarboperoxoate
CID 162716702
4-tert-butyl-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4930158
CID 172553263
CID 172553263
4-tert-butyl-N'-(2-oxo-2-piperidin-1-ylacetyl)benzohydrazide
CID 2213249

Frequently Asked Questions

What is the IUPAC name of amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate?
The IUPAC name of amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate (CID 163742908) is amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate.
What is the SMILES notation for amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate?
The canonical SMILES for amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate is CC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc(C(=O)ON)cc2)cc1.
What is the InChIKey of amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate?
The InChIKey is LJINTCMBYMSZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-19(2,3)15-10-8-13(9-11-15)17(24)22-21-16(23)12-4-6-14(7-5-12)18(25)26-20/h4-11H,20H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate?
amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate has a molecular weight of 355.39 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate is sourced from PubChem (CID 163742908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).