1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea

C16H17N3O5 — CID 68651093

IUPAC1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea
SMILESCOCCOc1cccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H17N3O5/c1-23-9-10-24-15-4-2-3-13(11-15)18-16(20)17-12-5-7-14(8-6-12)19(21)22/h2-8,11H,9-10H2,1H3,(H2,17,18,20)
InChIKeySHBRXLQQSVAGPU-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.26
Rot. Bonds7

About 1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea

1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea (PubChem CID 68651093) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea
PubChem CID68651093
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea
SMILESCOCCOc1cccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H17N3O5/c1-23-9-10-24-15-4-2-3-13(11-15)18-16(20)17-12-5-7-14(8-6-12)19(21)22/h2-8,11H,9-10H2,1H3,(H2,17,18,20)
InChIKeySHBRXLQQSVAGPU-UHFFFAOYSA-N
XLogP3.26
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methoxyethoxy)phenyl]-2-(4-nitrophenoxy)acetamide
CID 17169805
1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]urea
CID 55910965
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 38283099
N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955249
1-(2-methoxyethoxy)-3-(4-nitrophenyl)urea
CID 112696558
N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-(4-nitrophenyl)acetamide
CID 87005469
N-[3-(2-methoxyethoxy)phenyl]cyclopropanecarboxamide
CID 47231480
1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883092
4-(phenylcarbamoylamino)-N-(3-propoxyphenyl)benzamide
CID 38825151
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186952
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea
CID 3500250
3-ethoxy-N-(4-nitrophenyl)aniline
CID 4763850

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea (CID 68651093) is 1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea is COCCOc1cccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea?
The InChIKey is SHBRXLQQSVAGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-23-9-10-24-15-4-2-3-13(11-15)18-16(20)17-12-5-7-14(8-6-12)19(21)22/h2-8,11H,9-10H2,1H3,(H2,17,18,20).
What are the key properties of 1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea?
1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea has a molecular weight of 331.33 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 68651093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).