1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea

C20H25N3O4 — CID 108882747

IUPAC1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H25N3O4/c1-20(2,3)15-8-10-18(11-9-15)27-13-5-12-21-19(24)22-16-6-4-7-17(14-16)23(25)26/h4,6-11,14H,5,12-13H2,1-3H3,(H2,21,22,24)
InChIKeyNZWNWAPMPHXTIV-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.48
Rot. Bonds7

About 1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea

1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea (PubChem CID 108882747) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea
PubChem CID108882747
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H25N3O4/c1-20(2,3)15-8-10-18(11-9-15)27-13-5-12-21-19(24)22-16-6-4-7-17(14-16)23(25)26/h4,6-11,14H,5,12-13H2,1-3H3,(H2,21,22,24)
InChIKeyNZWNWAPMPHXTIV-UHFFFAOYSA-N
XLogP4.48
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408
1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108882674
1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
CID 24626919
1-[3-(4-tert-butylphenoxy)propyl]-3-naphthalen-2-ylurea
CID 108882865
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 38283099
1-[3-(4-tert-butylphenoxy)propyl]-3-(3,5-dichlorophenyl)urea
CID 108882902
1-(4-amino-3-chlorophenyl)-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882764
1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883092
1-(3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888832
1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea
CID 108879061
1-(3-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131314
1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea (CID 108882747) is 1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea is CC(C)(C)c1ccc(OCCCNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea?
The InChIKey is NZWNWAPMPHXTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-20(2,3)15-8-10-18(11-9-15)27-13-5-12-21-19(24)22-16-6-4-7-17(14-16)23(25)26/h4,6-11,14H,5,12-13H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea?
1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea has a molecular weight of 371.44 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 108882747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).