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

C16H16ClN3O3 — CID 112839713

IUPAC1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea
SMILESCc1cc(NC(=O)N(C)Cc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN3O3/c1-11-9-14(7-8-15(11)20(22)23)18-16(21)19(2)10-12-3-5-13(17)6-4-12/h3-9H,10H2,1-2H3,(H,18,21)
InChIKeyJSUZPASYKFFTPF-UHFFFAOYSA-N
MW333.78 g/mol
LogP4.22
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea (PubChem CID 112839713) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea
PubChem CID112839713
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea
SMILESCc1cc(NC(=O)N(C)Cc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN3O3/c1-11-9-14(7-8-15(11)20(22)23)18-16(21)19(2)10-12-3-5-13(17)6-4-12/h3-9H,10H2,1-2H3,(H,18,21)
InChIKeyJSUZPASYKFFTPF-UHFFFAOYSA-N
XLogP4.22
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 54.22
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-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868392
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea
CID 112839901
3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3769604
(2R)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 11979027
1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea
CID 112840146
2-methyl-N-(3-methyl-4-nitrophenyl)oxirane-2-carboxamide
CID 71420003
N-[4-(4-chlorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 2279055
N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide
CID 8964575
2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8709670
2-fluoro-5-methyl-N-(3-methyl-4-nitrophenyl)benzamide
CID 62512688
3-(4-chlorophenyl)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 27868239
1-(4-chlorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469143

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea (CID 112839713) is 1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea is Cc1cc(NC(=O)N(C)Cc2ccc(Cl)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea?
The InChIKey is JSUZPASYKFFTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-11-9-14(7-8-15(11)20(22)23)18-16(21)19(2)10-12-3-5-13(17)6-4-12/h3-9H,10H2,1-2H3,(H,18,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea?
1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea has a molecular weight of 333.78 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea is sourced from PubChem (CID 112839713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).