3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide

C23H29FN6O — CID 118376326

IUPAC3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide
SMILESCC(C)(C)C/N=C(\NC(=O)c1cccc(C#N)c1)NC(N)CC(N)c1ccc(F)cc1
InChIInChI=1S/C23H29FN6O/c1-23(2,3)14-28-22(30-21(31)17-6-4-5-15(11-17)13-25)29-20(27)12-19(26)16-7-9-18(24)10-8-16/h4-11,19-20H,12,14,26-27H2,1-3H3,(H2,28,29,30,31)
InChIKeyWINCFLCWMBIZAN-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.79
Rot. Bonds6

About 3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide

3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide (PubChem CID 118376326) has the molecular formula C23H29FN6O and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide
PubChem CID118376326
Molecular FormulaC23H29FN6O
Molecular Weight424.52 g/mol
Exact Mass424.24
IUPAC Name3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide
SMILESCC(C)(C)C/N=C(\NC(=O)c1cccc(C#N)c1)NC(N)CC(N)c1ccc(F)cc1
InChIInChI=1S/C23H29FN6O/c1-23(2,3)14-28-22(30-21(31)17-6-4-5-15(11-17)13-25)29-20(27)12-19(26)16-7-9-18(24)10-8-16/h4-11,19-20H,12,14,26-27H2,1-3H3,(H2,28,29,30,31)
InChIKeyWINCFLCWMBIZAN-UHFFFAOYSA-N
XLogP2.79
TPSA129.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 110665732
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3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 126625746
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
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3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
CID 24961543
N-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide
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3-cyano-N-(2-methylpentan-2-yl)benzamide
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3-cyano-N-(3-ethylpent-1-yn-3-yl)benzamide
CID 18165823

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide?
The IUPAC name of 3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide (CID 118376326) is 3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide is CC(C)(C)C/N=C(\NC(=O)c1cccc(C#N)c1)NC(N)CC(N)c1ccc(F)cc1.
What is the InChIKey of 3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide?
The InChIKey is WINCFLCWMBIZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O/c1-23(2,3)14-28-22(30-21(31)17-6-4-5-15(11-17)13-25)29-20(27)12-19(26)16-7-9-18(24)10-8-16/h4-11,19-20H,12,14,26-27H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide?
3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide has a molecular weight of 424.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide is sourced from PubChem (CID 118376326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).