1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea

C19H20FN5O6 — CID 59053633

IUPAC1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN5O6/c20-12-1-6-15(7-2-12)31-16-8-3-13(4-9-16)21-19(26)23-22-17-10-5-14(24(27)28)11-18(17)25(29)30/h1-2,5-7,10-11,13,16,22H,3-4,8-9H2,(H2,21,23,26)
InChIKeyAEPQHHDMDVFRET-UHFFFAOYSA-N
MW433.40 g/mol
LogP3.66
Rot. Bonds7

About 1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea

1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea (PubChem CID 59053633) has the molecular formula C19H20FN5O6 and a molecular weight of 433.40 g/mol. Its IUPAC name is 1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea
PubChem CID59053633
Molecular FormulaC19H20FN5O6
Molecular Weight433.40 g/mol
Exact Mass433.14
IUPAC Name1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN5O6/c20-12-1-6-15(7-2-12)31-16-8-3-13(4-9-16)21-19(26)23-22-17-10-5-14(24(27)28)11-18(17)25(29)30/h1-2,5-7,10-11,13,16,22H,3-4,8-9H2,(H2,21,23,26)
InChIKeyAEPQHHDMDVFRET-UHFFFAOYSA-N
XLogP3.66
TPSA148.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]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

1-[4-(4-fluorophenoxy)cyclohexyl]-3-(3-nitrophenyl)urea
CID 59168710
1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea
CID 3844437
N'-(2,4-dinitrophenyl)-4-fluorobenzohydrazide
CID 4507199
1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
CID 8657125
1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 56639891
1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea
CID 176882006
1-(2-chloro-4-nitrophenyl)-3-cyclopropylurea
CID 47196003
N-[4-(5-fluoro-2-nitrophenoxy)cyclohexyl]acetamide
CID 58421485
1-[4-(4-fluorophenoxy)cyclohexyl]-3-(2-methylphenyl)urea
CID 11709895
1-cyclohexyl-3-(2-nitroanilino)urea
CID 4137702
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
1-cyclopropyl-3-(2-hydroxy-4-nitrophenyl)urea
CID 107745859

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea?
The IUPAC name of 1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea (CID 59053633) is 1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea.
What is the SMILES notation for 1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea?
The canonical SMILES for 1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea is O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of 1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea?
The InChIKey is AEPQHHDMDVFRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O6/c20-12-1-6-15(7-2-12)31-16-8-3-13(4-9-16)21-19(26)23-22-17-10-5-14(24(27)28)11-18(17)25(29)30/h1-2,5-7,10-11,13,16,22H,3-4,8-9H2,(H2,21,23,26).
What are the key properties of 1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea?
1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea has a molecular weight of 433.40 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea is sourced from PubChem (CID 59053633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).