1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea

C18H21N3O3 — CID 112840146

IUPAC1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea
SMILESCc1ccc(C(C)N(C)C(=O)Nc2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C18H21N3O3/c1-12-5-7-15(8-6-12)14(3)20(4)18(22)19-16-9-10-17(21(23)24)13(2)11-16/h5-11,14H,1-4H3,(H,19,22)
InChIKeyVYEQSHYAWOFECP-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.44
Rot. Bonds4

About 1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea

1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea (PubChem CID 112840146) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea
PubChem CID112840146
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea
SMILESCc1ccc(C(C)N(C)C(=O)Nc2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C18H21N3O3/c1-12-5-7-15(8-6-12)14(3)20(4)18(22)19-16-9-10-17(21(23)24)13(2)11-16/h5-11,14H,1-4H3,(H,19,22)
InChIKeyVYEQSHYAWOFECP-UHFFFAOYSA-N
XLogP4.44
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.44
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'}

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Related Compounds

N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 134054215
N,3-dimethyl-4-nitro-N-(1-phenylethyl)benzamide
CID 51188121
3-amino-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 62669120
N-[[4-[[methyl-[1-(4-methylphenyl)ethyl]carbamoyl]amino]phenyl]methyl]acetamide
CID 71931370
1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea
CID 112839713
1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 24677665
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
1,1-dimethyl-2-(3-methyl-4-nitrophenyl)hydrazine
CID 54538620
2-methyl-N-(3-methyl-4-nitrophenyl)oxirane-2-carboxamide
CID 71420003
3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
CID 63455234
2-fluoro-5-methyl-N-(3-methyl-4-nitrophenyl)benzamide
CID 62512688
2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 79767782

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea?
The IUPAC name of 1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea (CID 112840146) is 1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea?
The canonical SMILES for 1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea is Cc1ccc(C(C)N(C)C(=O)Nc2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of 1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea?
The InChIKey is VYEQSHYAWOFECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-5-7-15(8-6-12)14(3)20(4)18(22)19-16-9-10-17(21(23)24)13(2)11-16/h5-11,14H,1-4H3,(H,19,22).
What are the key properties of 1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea?
1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea has a molecular weight of 327.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea is sourced from PubChem (CID 112840146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).