cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate

C20H22N4O5 — CID 142061657

IUPACcyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate
SMILESNc1ccc(C(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2[N+](=O)[O-])cc1N
InChIInChI=1S/C20H22N4O5/c21-15-8-6-12(10-16(15)22)19(25)23-17-9-7-13(11-18(17)24(27)28)20(26)29-14-4-2-1-3-5-14/h6-11,14H,1-5,21-22H2,(H,23,25)
InChIKeyOPYRHQUMPWSBHL-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.50
Rot. Bonds5

About cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate

cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate (PubChem CID 142061657) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate.

Molecular Properties

Compound Namecyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate
PubChem CID142061657
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Namecyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate
SMILESNc1ccc(C(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2[N+](=O)[O-])cc1N
InChIInChI=1S/C20H22N4O5/c21-15-8-6-12(10-16(15)22)19(25)23-17-9-7-13(11-18(17)24(27)28)20(26)29-14-4-2-1-3-5-14/h6-11,14H,1-5,21-22H2,(H,23,25)
InChIKeyOPYRHQUMPWSBHL-UHFFFAOYSA-N
XLogP3.50
TPSA150.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate 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

cyclohexyl 4-amino-3-nitrobenzoate
CID 47143466
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
cycloheptyl 3-chloro-4-nitrobenzoate
CID 82787488
(1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate
CID 60717309
4-cyclohexyl-N-(2,4-dinitrophenyl)benzamide
CID 44665405
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
N-(4-amino-2-nitrophenyl)-4-nitrobenzamide
CID 3089914
cyclopentyl N-(4-methyl-2-nitrophenyl)carbamate
CID 4548221
4-amino-N-cyclopentyl-3-nitrobenzamide
CID 25466600
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate?
The IUPAC name of cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate (CID 142061657) is cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate.
What is the SMILES notation for cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate?
The canonical SMILES for cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate is Nc1ccc(C(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2[N+](=O)[O-])cc1N.
What is the InChIKey of cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate?
The InChIKey is OPYRHQUMPWSBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c21-15-8-6-12(10-16(15)22)19(25)23-17-9-7-13(11-18(17)24(27)28)20(26)29-14-4-2-1-3-5-14/h6-11,14H,1-5,21-22H2,(H,23,25).
What are the key properties of cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate?
cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate has a molecular weight of 398.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate is sourced from PubChem (CID 142061657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).