4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide

C22H26FN3O2 — CID 94089852

IUPAC4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
SMILESCC(C)c1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H26FN3O2/c1-15(2)16-7-11-19(12-8-16)25-22(24-14-20-4-3-13-28-20)26-21(27)17-5-9-18(23)10-6-17/h5-12,15,20H,3-4,13-14H2,1-2H3,(H2,24,25,26,27)/t20-/m1/s1
InChIKeyKONOUHFWRMCWGS-HXUWFJFHSA-N
MW383.47 g/mol
LogP4.33
Rot. Bonds5

About 4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide

4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide (PubChem CID 94089852) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
PubChem CID94089852
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
SMILESCC(C)c1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H26FN3O2/c1-15(2)16-7-11-19(12-8-16)25-22(24-14-20-4-3-13-28-20)26-21(27)17-5-9-18(23)10-6-17/h5-12,15,20H,3-4,13-14H2,1-2H3,(H2,24,25,26,27)/t20-/m1/s1
InChIKeyKONOUHFWRMCWGS-HXUWFJFHSA-N
XLogP4.33
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide 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-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090234
4-chloro-N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090213
N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
CID 94089526
4-ethoxy-N-[N'-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50817622
4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 94089867
N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50819863
N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide
CID 50817583
4-ethoxy-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820083
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089845
3-methyl-N-[N'-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50817470
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide?
The IUPAC name of 4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide (CID 94089852) is 4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide is CC(C)c1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide?
The InChIKey is KONOUHFWRMCWGS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-15(2)16-7-11-19(12-8-16)25-22(24-14-20-4-3-13-28-20)26-21(27)17-5-9-18(23)10-6-17/h5-12,15,20H,3-4,13-14H2,1-2H3,(H2,24,25,26,27)/t20-/m1/s1.
What are the key properties of 4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide?
4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide has a molecular weight of 383.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide is sourced from PubChem (CID 94089852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).