N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide

C21H24FN3O2 — CID 50817583

IUPACN-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide
SMILESCc1ccc(N/C(=N/CC2CCCO2)NC(=O)c2ccc(F)cc2)cc1C
InChIInChI=1S/C21H24FN3O2/c1-14-5-10-18(12-15(14)2)24-21(23-13-19-4-3-11-27-19)25-20(26)16-6-8-17(22)9-7-16/h5-10,12,19H,3-4,11,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyQJBCZOVPZBMSTG-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.82
Rot. Bonds4

About N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide

N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide (PubChem CID 50817583) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide
PubChem CID50817583
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC NameN-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide
SMILESCc1ccc(N/C(=N/CC2CCCO2)NC(=O)c2ccc(F)cc2)cc1C
InChIInChI=1S/C21H24FN3O2/c1-14-5-10-18(12-15(14)2)24-21(23-13-19-4-3-11-27-19)25-20(26)16-6-8-17(22)9-7-16/h5-10,12,19H,3-4,11,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyQJBCZOVPZBMSTG-UHFFFAOYSA-N
XLogP3.82
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.82
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'}

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Related Compounds

N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50819863
N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090234
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
CID 94090306
4-chloro-N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090213
N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
CID 94089612
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-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090141
N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090225
4-ethoxy-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820083
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethylbenzamide
CID 94090325

Frequently Asked Questions

What is the IUPAC name of N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide (CID 50817583) is N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide is Cc1ccc(N/C(=N/CC2CCCO2)NC(=O)c2ccc(F)cc2)cc1C.
What is the InChIKey of N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide?
The InChIKey is QJBCZOVPZBMSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-14-5-10-18(12-15(14)2)24-21(23-13-19-4-3-11-27-19)25-20(26)16-6-8-17(22)9-7-16/h5-10,12,19H,3-4,11,13H2,1-2H3,(H2,23,24,25,26).
What are the key properties of N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide?
N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide has a molecular weight of 369.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide is sourced from PubChem (CID 50817583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).