3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide

C22H22N4O3 — CID 50817379

IUPAC3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N/Cc2cccnc2)NC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C22H22N4O3/c1-28-19-10-8-18(9-11-19)25-22(24-15-16-5-4-12-23-14-16)26-21(27)17-6-3-7-20(13-17)29-2/h3-14H,15H2,1-2H3,(H2,24,25,26,27)
InChIKeyUYNXUFZHIMXYKK-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.50
Rot. Bonds6

About 3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide

3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50817379) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
PubChem CID50817379
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N/Cc2cccnc2)NC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C22H22N4O3/c1-28-19-10-8-18(9-11-19)25-22(24-15-16-5-4-12-23-14-16)26-21(27)17-6-3-7-20(13-17)29-2/h3-14H,15H2,1-2H3,(H2,24,25,26,27)
InChIKeyUYNXUFZHIMXYKK-UHFFFAOYSA-N
XLogP3.50
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.50
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

3-methoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818521
N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50818217
4-ethoxy-N-[N-(3-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818192
N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50817632
3-fluoro-N-[N-(4-fluorophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817628
3,4-dimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818399
3-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127
ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 7212555
3-fluoro-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818460
3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818157
4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817728

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide (CID 50817379) is 3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide is COc1ccc(N/C(=N/Cc2cccnc2)NC(=O)c2cccc(OC)c2)cc1.
What is the InChIKey of 3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is UYNXUFZHIMXYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-28-19-10-8-18(9-11-19)25-22(24-15-16-5-4-12-23-14-16)26-21(27)17-6-3-7-20(13-17)29-2/h3-14H,15H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 390.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50817379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).