N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide

C21H24FN3O4 — CID 50820111

IUPACN-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/C(=N\CC2CCCO2)Nc2cccc(F)c2)c1
InChIInChI=1S/C21H24FN3O4/c1-27-18-9-14(10-19(12-18)28-2)20(26)25-21(23-13-17-7-4-8-29-17)24-16-6-3-5-15(22)11-16/h3,5-6,9-12,17H,4,7-8,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyIZGKTLMSRWGQCT-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.22
Rot. Bonds6

About N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide

N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide (PubChem CID 50820111) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
PubChem CID50820111
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC NameN-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/C(=N\CC2CCCO2)Nc2cccc(F)c2)c1
InChIInChI=1S/C21H24FN3O4/c1-27-18-9-14(10-19(12-18)28-2)20(26)25-21(23-13-17-7-4-8-29-17)24-16-6-3-5-15(22)11-16/h3,5-6,9-12,17H,4,7-8,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyIZGKTLMSRWGQCT-UHFFFAOYSA-N
XLogP3.22
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 50820174
4-ethoxy-N-[N-(3-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090188
3-methoxy-N-[N-(3-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817286
3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089826
methyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94090019
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090339
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide
CID 94090344
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide
CID 94090343
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methoxybenzamide
CID 94090370
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethylbenzamide
CID 94090325
3-fluoro-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 94090481
3-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 94090482

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide (CID 50820111) is N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N/C(=N\CC2CCCO2)Nc2cccc(F)c2)c1.
What is the InChIKey of N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
The InChIKey is IZGKTLMSRWGQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-27-18-9-14(10-19(12-18)28-2)20(26)25-21(23-13-17-7-4-8-29-17)24-16-6-3-5-15(22)11-16/h3,5-6,9-12,17H,4,7-8,13H2,1-2H3,(H2,23,24,25,26).
What are the key properties of N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide has a molecular weight of 401.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 50820111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).