N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide

C22H26FN3O5 — CID 50820174

IUPACN-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/C(=N\CC2CCCO2)Nc2cccc(F)c2)cc(OC)c1OC
InChIInChI=1S/C22H26FN3O5/c1-28-18-10-14(11-19(29-2)20(18)30-3)21(27)26-22(24-13-17-8-5-9-31-17)25-16-7-4-6-15(23)12-16/h4,6-7,10-12,17H,5,8-9,13H2,1-3H3,(H2,24,25,26,27)
InChIKeyXVXRWOHQTAEICF-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.23
Rot. Bonds7

About N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide

N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide (PubChem CID 50820174) has the molecular formula C22H26FN3O5 and a molecular weight of 431.46 g/mol. Its IUPAC name is N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
PubChem CID50820174
Molecular FormulaC22H26FN3O5
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC NameN-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/C(=N\CC2CCCO2)Nc2cccc(F)c2)cc(OC)c1OC
InChIInChI=1S/C22H26FN3O5/c1-28-18-10-14(11-19(29-2)20(18)30-3)21(27)26-22(24-13-17-8-5-9-31-17)25-16-7-4-6-15(23)12-16/h4,6-7,10-12,17H,5,8-9,13H2,1-3H3,(H2,24,25,26,27)
InChIKeyXVXRWOHQTAEICF-UHFFFAOYSA-N
XLogP3.23
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 94090415
N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50820111
4-ethoxy-N-[N-(3-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090188
N-[N-(2,3-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 94090123
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
CID 94090306
N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 94089678
3,4-dimethoxy-N-[N'-(oxolan-2-ylmethyl)-N-phenylcarbamimidoyl]benzamide
CID 50817302
N-[N-(3,4-dimethoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820054
3-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 94090482
3-fluoro-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 94090481
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090316
N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50819996

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide (CID 50820174) is N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N/C(=N\CC2CCCO2)Nc2cccc(F)c2)cc(OC)c1OC.
What is the InChIKey of N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
The InChIKey is XVXRWOHQTAEICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5/c1-28-18-10-14(11-19(29-2)20(18)30-3)21(27)26-22(24-13-17-8-5-9-31-17)25-16-7-4-6-15(23)12-16/h4,6-7,10-12,17H,5,8-9,13H2,1-3H3,(H2,24,25,26,27).
What are the key properties of N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide has a molecular weight of 431.46 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 50820174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).