1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea

C16H17N3O5 — CID 17381058

IUPAC1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c(C)c1
InChIInChI=1S/C16H17N3O5/c1-10-8-12(23-2)5-7-13(10)17-16(20)18-14-6-4-11(19(21)22)9-15(14)24-3/h4-9H,1-3H3,(H2,17,18,20)
InChIKeyNNXUCXALYFNFKA-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.56
Rot. Bonds5

About 1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea

1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea (PubChem CID 17381058) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea
PubChem CID17381058
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c(C)c1
InChIInChI=1S/C16H17N3O5/c1-10-8-12(23-2)5-7-13(10)17-16(20)18-14-6-4-11(19(21)22)9-15(14)24-3/h4-9H,1-3H3,(H2,17,18,20)
InChIKeyNNXUCXALYFNFKA-UHFFFAOYSA-N
XLogP3.56
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-methoxy-2-methylphenyl)urea
CID 46860261
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488
1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886341
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 108879805
1-(3,4-dichlorophenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 2963634
1-(2-methoxy-4-nitrophenyl)-3-(1,2-oxazol-3-yl)urea
CID 17282033
(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9101647
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea (CID 17381058) is 1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea is COc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea?
The InChIKey is NNXUCXALYFNFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-10-8-12(23-2)5-7-13(10)17-16(20)18-14-6-4-11(19(21)22)9-15(14)24-3/h4-9H,1-3H3,(H2,17,18,20).
What are the key properties of 1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea?
1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea has a molecular weight of 331.33 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea is sourced from PubChem (CID 17381058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).