1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea

C12H18N4O3 — CID 55100826

IUPAC1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
SMILESCCCNCCNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O3/c1-2-6-13-7-8-14-12(17)15-10-4-3-5-11(9-10)16(18)19/h3-5,9,13H,2,6-8H2,1H3,(H2,14,15,17)
InChIKeyCPULYTDTDQFZTA-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.72
Rot. Bonds7

About 1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea

1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea (PubChem CID 55100826) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
PubChem CID55100826
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
SMILESCCCNCCNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O3/c1-2-6-13-7-8-14-12(17)15-10-4-3-5-11(9-10)16(18)19/h3-5,9,13H,2,6-8H2,1H3,(H2,14,15,17)
InChIKeyCPULYTDTDQFZTA-UHFFFAOYSA-N
XLogP1.72
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.72
H-Bond Donors ≤ 53
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-hydroxypentyl)-3-(3-nitrophenyl)urea
CID 115701849
1-(2-azidoethyl)-3-(3-nitrophenyl)urea
CID 61343252
1-(3-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131314
propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate
CID 51244401
1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea
CID 27870936
1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
CID 24626919
1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea
CID 71931094
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408
3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide
CID 55773716
1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 108901627
[3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 56528508
3-(methylamino)-N-(3-nitrophenyl)propanamide
CID 60716317

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea?
The IUPAC name of 1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea (CID 55100826) is 1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea is CCCNCCNC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea?
The InChIKey is CPULYTDTDQFZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-2-6-13-7-8-14-12(17)15-10-4-3-5-11(9-10)16(18)19/h3-5,9,13H,2,6-8H2,1H3,(H2,14,15,17).
What are the key properties of 1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea?
1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea has a molecular weight of 266.30 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea is sourced from PubChem (CID 55100826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).