1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea

C17H26ClN3O5 — CID 99802948

IUPAC1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea
SMILESCOC(CCCC(C)(C)CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)OC
InChIInChI=1S/C17H26ClN3O5/c1-17(2,9-5-6-15(25-3)26-4)11-19-16(22)20-14-8-7-12(21(23)24)10-13(14)18/h7-8,10,15H,5-6,9,11H2,1-4H3,(H2,19,20,22)
InChIKeyASQPAGBAFMMUAA-UHFFFAOYSA-N
MW387.86 g/mol
LogP4.19
Rot. Bonds10

About 1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea

1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea (PubChem CID 99802948) has the molecular formula C17H26ClN3O5 and a molecular weight of 387.86 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea
PubChem CID99802948
Molecular FormulaC17H26ClN3O5
Molecular Weight387.86 g/mol
Exact Mass387.16
IUPAC Name1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea
SMILESCOC(CCCC(C)(C)CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)OC
InChIInChI=1S/C17H26ClN3O5/c1-17(2,9-5-6-15(25-3)26-4)11-19-16(22)20-14-8-7-12(21(23)24)10-13(14)18/h7-8,10,15H,5-6,9,11H2,1-4H3,(H2,19,20,22)
InChIKeyASQPAGBAFMMUAA-UHFFFAOYSA-N
XLogP4.19
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111119270
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate
CID 95782859
2-amino-N-(2-chloro-4-nitrophenyl)-5-methoxypentanamide
CID 81083150
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate
CID 170158214
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066
1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655175
2-bromo-N-(2-chloro-4-nitrophenyl)butanamide
CID 62856327
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea (CID 99802948) is 1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea is COC(CCCC(C)(C)CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)OC.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea?
The InChIKey is ASQPAGBAFMMUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O5/c1-17(2,9-5-6-15(25-3)26-4)11-19-16(22)20-14-8-7-12(21(23)24)10-13(14)18/h7-8,10,15H,5-6,9,11H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea?
1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea has a molecular weight of 387.86 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea is sourced from PubChem (CID 99802948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).