4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate

C20H22N3O5- — CID 22445233

IUPAC4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate
SMILESCC(C)N(C(=O)c1cc(N)c(-c2ccc(C(=O)[O-])cc2)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C20H23N3O5/c1-11(2)22(12(3)4)19(24)15-9-16(21)18(17(10-15)23(27)28)13-5-7-14(8-6-13)20(25)26/h5-12H,21H2,1-4H3,(H,25,26)/p-1
InChIKeyBAIKHQXEKMVZCP-UHFFFAOYSA-M
MW384.41 g/mol
LogP2.47
Rot. Bonds6

About 4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate

4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate (PubChem CID 22445233) has the molecular formula C20H22N3O5- and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate.

Molecular Properties

Compound Name4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate
PubChem CID22445233
Molecular FormulaC20H22N3O5-
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate
SMILESCC(C)N(C(=O)c1cc(N)c(-c2ccc(C(=O)[O-])cc2)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C20H23N3O5/c1-11(2)22(12(3)4)19(24)15-9-16(21)18(17(10-15)23(27)28)13-5-7-14(8-6-13)20(25)26/h5-12H,21H2,1-4H3,(H,25,26)/p-1
InChIKeyBAIKHQXEKMVZCP-UHFFFAOYSA-M
XLogP2.47
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]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-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide
CID 134117698
4-amino-N-cyclopropyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 62159538
4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 109388408
4-amino-N,N-dimethyl-3,5-dinitrobenzamide
CID 86098772
4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 46402417
N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide
CID 4089041
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291
3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide
CID 62683042
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate?
The IUPAC name of 4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate (CID 22445233) is 4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate.
What is the SMILES notation for 4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate?
The canonical SMILES for 4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate is CC(C)N(C(=O)c1cc(N)c(-c2ccc(C(=O)[O-])cc2)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of 4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate?
The InChIKey is BAIKHQXEKMVZCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N3O5/c1-11(2)22(12(3)4)19(24)15-9-16(21)18(17(10-15)23(27)28)13-5-7-14(8-6-13)20(25)26/h5-12H,21H2,1-4H3,(H,25,26)/p-1.
What are the key properties of 4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate?
4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate has a molecular weight of 384.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate is sourced from PubChem (CID 22445233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).