1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea

C21H19N3O4 — CID 18431146

IUPAC1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea
SMILESCc1cc(C)cc(NC(=O)Nc2ccccc2Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H19N3O4/c1-14-11-15(2)13-16(12-14)22-21(25)23-19-5-3-4-6-20(19)28-18-9-7-17(8-10-18)24(26)27/h3-13H,1-2H3,(H2,22,23,25)
InChIKeyYLCCRQWTIKEJQM-UHFFFAOYSA-N
MW377.40 g/mol
LogP5.65
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea

1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea (PubChem CID 18431146) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea
PubChem CID18431146
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea
SMILESCc1cc(C)cc(NC(=O)Nc2ccccc2Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H19N3O4/c1-14-11-15(2)13-16(12-14)22-21(25)23-19-5-3-4-6-20(19)28-18-9-7-17(8-10-18)24(26)27/h3-13H,1-2H3,(H2,22,23,25)
InChIKeyYLCCRQWTIKEJQM-UHFFFAOYSA-N
XLogP5.65
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.40
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55342944
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
N'-(3,5-dimethylphenyl)-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108513035
2,4-dinitro-N-(2-phenoxyphenyl)benzamide
CID 4693634
[3-methyl-4-(4-nitrophenoxy)phenyl]carbamic acid
CID 69145418
1-[2-(4-nitrophenoxy)phenyl]ethanone
CID 7040232
1-(4-nitrophenyl)-N-(2-phenoxyphenyl)cyclopropane-1-carboxamide
CID 100789159
N-(2-methyl-3-pyridinyl)-2-(4-nitrophenoxy)benzamide
CID 70867966
1-(3-hydroxy-2-methylphenyl)-3-(4-nitrophenyl)urea
CID 64793841
1-(3,5-dimethylphenyl)-3-(2-iodophenyl)urea
CID 108869034
2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide
CID 8873797
2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid
CID 16776347

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea (CID 18431146) is 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea is Cc1cc(C)cc(NC(=O)Nc2ccccc2Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea?
The InChIKey is YLCCRQWTIKEJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14-11-15(2)13-16(12-14)22-21(25)23-19-5-3-4-6-20(19)28-18-9-7-17(8-10-18)24(26)27/h3-13H,1-2H3,(H2,22,23,25).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea?
1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea has a molecular weight of 377.40 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea is sourced from PubChem (CID 18431146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).