3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea

C22H25Cl2N3O3 — CID 42709387

IUPAC3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea
SMILESO=C(NC1CCCCC1)N(CCc1ccc(Cl)cc1Cl)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H25Cl2N3O3/c23-18-11-10-16(20(24)14-18)12-13-26(22(28)25-19-7-2-1-3-8-19)15-17-6-4-5-9-21(17)27(29)30/h4-6,9-11,14,19H,1-3,7-8,12-13,15H2,(H,25,28)
InChIKeyTYJYOKPQQKGUKR-UHFFFAOYSA-N
MW450.37 g/mol
LogP5.99
Rot. Bonds7

About 3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea

3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea (PubChem CID 42709387) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea
PubChem CID42709387
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC Name3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea
SMILESO=C(NC1CCCCC1)N(CCc1ccc(Cl)cc1Cl)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H25Cl2N3O3/c23-18-11-10-16(20(24)14-18)12-13-26(22(28)25-19-7-2-1-3-8-19)15-17-6-4-5-9-21(17)27(29)30/h4-6,9-11,14,19H,1-3,7-8,12-13,15H2,(H,25,28)
InChIKeyTYJYOKPQQKGUKR-UHFFFAOYSA-N
XLogP5.99
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea 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

3-[acetyl-[2-(2,4-dichlorophenyl)ethyl]amino]-N-cycloheptylpropanamide
CID 113123314
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
CID 42709410
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 132618279
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
CID 47070677
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100582728
2-[3-(2-chlorophenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132618808
N-[2-(2-nitrophenyl)ethyl]cyclooctanamine
CID 63063998
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 132616133
2-[benzyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylbutanamide
CID 132614253
N-cyclohexyl-2-[3-(2,4-dichlorophenyl)propanoylamino]benzamide
CID 100606317
1-cyclohexyl-3-(2-nitroanilino)urea
CID 4137702
O-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate
CID 27101870

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea?
The IUPAC name of 3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea (CID 42709387) is 3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea.
What is the SMILES notation for 3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea?
The canonical SMILES for 3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea is O=C(NC1CCCCC1)N(CCc1ccc(Cl)cc1Cl)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea?
The InChIKey is TYJYOKPQQKGUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3/c23-18-11-10-16(20(24)14-18)12-13-26(22(28)25-19-7-2-1-3-8-19)15-17-6-4-5-9-21(17)27(29)30/h4-6,9-11,14,19H,1-3,7-8,12-13,15H2,(H,25,28).
What are the key properties of 3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea?
3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea has a molecular weight of 450.37 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea is sourced from PubChem (CID 42709387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).