1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea

C15H22N4O3 — CID 24626894

IUPAC1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea
SMILESO=C(NCCCN1CCCCC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O3/c20-15(16-8-5-11-18-9-2-1-3-10-18)17-13-6-4-7-14(12-13)19(21)22/h4,6-7,12H,1-3,5,8-11H2,(H2,16,17,20)
InChIKeyDWUAKGONXWRCTE-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.59
Rot. Bonds6

About 1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea

1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea (PubChem CID 24626894) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea
PubChem CID24626894
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea
SMILESO=C(NCCCN1CCCCC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O3/c20-15(16-8-5-11-18-9-2-1-3-10-18)17-13-6-4-7-14(12-13)19(21)22/h4,6-7,12H,1-3,5,8-11H2,(H2,16,17,20)
InChIKeyDWUAKGONXWRCTE-UHFFFAOYSA-N
XLogP2.59
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.59
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-(3-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131314
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
3-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 54967768
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide
CID 42390084
1-[4-(3-methoxyphenyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
CID 143531596
1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
CID 31772081
1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
CID 24626919
1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea
CID 104972296
1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea
CID 47092617
1-(2-azidoethyl)-3-(3-nitrophenyl)urea
CID 61343252
1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826
1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea
CID 2967030

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea?
The IUPAC name of 1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea (CID 24626894) is 1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea is O=C(NCCCN1CCCCC1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea?
The InChIKey is DWUAKGONXWRCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c20-15(16-8-5-11-18-9-2-1-3-10-18)17-13-6-4-7-14(12-13)19(21)22/h4,6-7,12H,1-3,5,8-11H2,(H2,16,17,20).
What are the key properties of 1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea?
1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea has a molecular weight of 306.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea is sourced from PubChem (CID 24626894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).