1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea

C18H20N4O5 — CID 18871027

IUPAC1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N4O5/c1-12(2)13-6-8-16(9-7-13)27-11-17(23)20-21-18(24)19-14-4-3-5-15(10-14)22(25)26/h3-10,12H,11H2,1-2H3,(H,20,23)(H2,19,21,24)
InChIKeyJUWPYESHNCANBP-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.95
Rot. Bonds6

About 1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea

1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea (PubChem CID 18871027) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
PubChem CID18871027
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N4O5/c1-12(2)13-6-8-16(9-7-13)27-11-17(23)20-21-18(24)19-14-4-3-5-15(10-14)22(25)26/h3-10,12H,11H2,1-2H3,(H,20,23)(H2,19,21,24)
InChIKeyJUWPYESHNCANBP-UHFFFAOYSA-N
XLogP2.95
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.95
H-Bond Donors ≤ 53
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-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
CID 18871035
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598010
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 918526
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203
1-[1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2957728
1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 971988
N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 45001038
N-(2-hydroxy-5-nitrophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 17342416
(E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17176378
2-[[2-(4-bromophenoxy)acetyl]amino]-N-(3-nitrophenyl)acetamide
CID 71696136
2-(3,5-dimethylphenoxy)-N-(3-nitrophenyl)acetamide
CID 926852

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea?
The IUPAC name of 1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea (CID 18871027) is 1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea is CC(C)c1ccc(OCC(=O)NNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea?
The InChIKey is JUWPYESHNCANBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-12(2)13-6-8-16(9-7-13)27-11-17(23)20-21-18(24)19-14-4-3-5-15(10-14)22(25)26/h3-10,12H,11H2,1-2H3,(H,20,23)(H2,19,21,24).
What are the key properties of 1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea?
1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea has a molecular weight of 372.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea is sourced from PubChem (CID 18871027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).