3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea

C16H16ClN3O3 — CID 3769604

IUPAC3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
SMILESCN(CCc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O3/c1-19(16(21)18-14-6-4-13(17)5-7-14)11-10-12-2-8-15(9-3-12)20(22)23/h2-9H,10-11H2,1H3,(H,18,21)
InChIKeyNAEILVWWCSFNGN-UHFFFAOYSA-N
MW333.78 g/mol
LogP3.95
Rot. Bonds5

About 3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea

3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea (PubChem CID 3769604) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
PubChem CID3769604
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
SMILESCN(CCc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O3/c1-19(16(21)18-14-6-4-13(17)5-7-14)11-10-12-2-8-15(9-3-12)20(22)23/h2-9H,10-11H2,1H3,(H,18,21)
InChIKeyNAEILVWWCSFNGN-UHFFFAOYSA-N
XLogP3.95
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.95
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

1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
CID 106441668
3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3802097
1-chloro-4-[2-[(4-fluorosulfonyloxyphenyl)carbamoyl-methylamino]ethyl]benzene
CID 167902787
2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide
CID 139942238
4-[2-(dimethylamino)ethyl]-N-(4-nitrophenyl)aniline
CID 133454506
1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea
CID 54946123
N-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006
(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7446194
1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea
CID 112839713
3-(4-chlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 21430064
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(4-nitrophenyl)acetamide
CID 4824875
N-(4-chlorophenyl)-2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
CID 9417356

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea?
The IUPAC name of 3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea (CID 3769604) is 3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea is CN(CCc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea?
The InChIKey is NAEILVWWCSFNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-19(16(21)18-14-6-4-13(17)5-7-14)11-10-12-2-8-15(9-3-12)20(22)23/h2-9H,10-11H2,1H3,(H,18,21).
What are the key properties of 3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea?
3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea has a molecular weight of 333.78 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea is sourced from PubChem (CID 3769604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).