1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea

C16H17FN4O3 — CID 38233006

IUPAC1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)NCc1ccc(F)cc1
InChIInChI=1S/C16H17FN4O3/c17-13-3-1-12(2-4-13)11-20-16(22)19-10-9-18-14-5-7-15(8-6-14)21(23)24/h1-8,18H,9-11H2,(H2,19,20,22)
InChIKeyXIZJQGNKWVGQTA-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.65
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea

1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea (PubChem CID 38233006) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea
PubChem CID38233006
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)NCc1ccc(F)cc1
InChIInChI=1S/C16H17FN4O3/c17-13-3-1-12(2-4-13)11-20-16(22)19-10-9-18-14-5-7-15(8-6-14)21(23)24/h1-8,18H,9-11H2,(H2,19,20,22)
InChIKeyXIZJQGNKWVGQTA-UHFFFAOYSA-N
XLogP2.65
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.65
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'}

Analyze 1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291539
N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9309128
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 46415597
1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea
CID 51264541
(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 9308502
5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
CID 26445857
(Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide
CID 47082004
(2S)-2-(4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9309027
4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid
CID 17157967
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-nitrophenyl)urea
CID 178078595

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea (CID 38233006) is 1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea is O=C(NCCNc1ccc([N+](=O)[O-])cc1)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea?
The InChIKey is XIZJQGNKWVGQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3/c17-13-3-1-12(2-4-13)11-20-16(22)19-10-9-18-14-5-7-15(8-6-14)21(23)24/h1-8,18H,9-11H2,(H2,19,20,22).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea?
1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea has a molecular weight of 332.34 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea is sourced from PubChem (CID 38233006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).