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

C18H20N4O5 — CID 18871035

IUPAC1-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N4O5/c1-12(2)13-3-9-16(10-4-13)27-11-17(23)20-21-18(24)19-14-5-7-15(8-6-14)22(25)26/h3-10,12H,11H2,1-2H3,(H,20,23)(H2,19,21,24)
InChIKeyITEIZKNPVCYEOD-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.95
Rot. Bonds6

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

1-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea (PubChem CID 18871035) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
PubChem CID18871035
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name1-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N4O5/c1-12(2)13-3-9-16(10-4-13)27-11-17(23)20-21-18(24)19-14-5-7-15(8-6-14)22(25)26/h3-10,12H,11H2,1-2H3,(H,20,23)(H2,19,21,24)
InChIKeyITEIZKNPVCYEOD-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

N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
CID 18871027
(2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 9240937
N-[(4-nitrophenyl)carbamoyl]-2-[4-[2-[(4-nitrophenyl)carbamoylamino]-2-oxoethoxy]phenoxy]acetamide
CID 11981942
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
2-methyl-N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 1295054
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846
N-(2-hydroxy-5-nitrophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 17342416
2-(4-bromophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 759062
1-(2,3-dimethylphenyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]urea
CID 24819119
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
N'-[2-(4-nitrophenoxy)acetyl]butanehydrazide
CID 3510439

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea (CID 18871035) is 1-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea is CC(C)c1ccc(OCC(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea?
The InChIKey is ITEIZKNPVCYEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-12(2)13-3-9-16(10-4-13)27-11-17(23)20-21-18(24)19-14-5-7-15(8-6-14)22(25)26/h3-10,12H,11H2,1-2H3,(H,20,23)(H2,19,21,24).
What are the key properties of 1-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea?
1-(4-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-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea is sourced from PubChem (CID 18871035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).