3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide

C21H25FN4O2 — CID 50820331

IUPAC3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
SMILESCN(C)c1cccc(C(=O)N/C(=N\CC2CCCO2)Nc2ccc(F)cc2)c1
InChIInChI=1S/C21H25FN4O2/c1-26(2)18-6-3-5-15(13-18)20(27)25-21(23-14-19-7-4-12-28-19)24-17-10-8-16(22)9-11-17/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3,(H2,23,24,25,27)
InChIKeyZIDZTXJMTUCQFO-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.27
Rot. Bonds5

About 3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide

3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50820331) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
PubChem CID50820331
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
SMILESCN(C)c1cccc(C(=O)N/C(=N\CC2CCCO2)Nc2ccc(F)cc2)c1
InChIInChI=1S/C21H25FN4O2/c1-26(2)18-6-3-5-15(13-18)20(27)25-21(23-14-19-7-4-12-28-19)24-17-10-8-16(22)9-11-17/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3,(H2,23,24,25,27)
InChIKeyZIDZTXJMTUCQFO-UHFFFAOYSA-N
XLogP3.27
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090225
N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50819863
3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089702
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-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50819996
N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide
CID 50817583
N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
CID 94089526
4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 94089852
4-ethoxy-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820083
3-methyl-N-[N'-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50817470
3-acetamido-N-[N-(4-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090564

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide (CID 50820331) is 3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide is CN(C)c1cccc(C(=O)N/C(=N\CC2CCCO2)Nc2ccc(F)cc2)c1.
What is the InChIKey of 3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is ZIDZTXJMTUCQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-26(2)18-6-3-5-15(13-18)20(27)25-21(23-14-19-7-4-12-28-19)24-17-10-8-16(22)9-11-17/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3,(H2,23,24,25,27).
What are the key properties of 3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?
3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 384.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50820331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).