1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea

C17H25N3O3 — CID 141077203

IUPAC1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea
SMILESO=C(NCCCCC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25N3O3/c21-17(19-15-9-11-16(12-10-15)20(22)23)18-13-5-4-8-14-6-2-1-3-7-14/h9-12,14H,1-8,13H2,(H2,18,19,21)
InChIKeyNUYITVGCONFEFL-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.47
Rot. Bonds7

About 1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea

1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea (PubChem CID 141077203) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea
PubChem CID141077203
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea
SMILESO=C(NCCCCC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25N3O3/c21-17(19-15-9-11-16(12-10-15)20(22)23)18-13-5-4-8-14-6-2-1-3-7-14/h9-12,14H,1-8,13H2,(H2,18,19,21)
InChIKeyNUYITVGCONFEFL-UHFFFAOYSA-N
XLogP4.47
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
1-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092
1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea
CID 43596866
1-(3-cyclohexylpropyl)-3-phenylurea
CID 19835717
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
2-cyclohexyl-N-(4-nitrophenyl)acetamide
CID 2911775
1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea
CID 73355580
1-(4-azidobutyl)-3-(4-nitrophenyl)urea
CID 106386947
1-(4-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131418
1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea
CID 21205277
2-amino-N-(3-cyclopentylpropyl)-5-nitrobenzamide
CID 104877743
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea
CID 46493828

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea (CID 141077203) is 1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea is O=C(NCCCCC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea?
The InChIKey is NUYITVGCONFEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c21-17(19-15-9-11-16(12-10-15)20(22)23)18-13-5-4-8-14-6-2-1-3-7-14/h9-12,14H,1-8,13H2,(H2,18,19,21).
What are the key properties of 1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea?
1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea has a molecular weight of 319.40 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 141077203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).