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

C22H22N4O2 — CID 50773127

IUPAC3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCOc1cccc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(C)c2)c1
InChIInChI=1S/C22H22N4O2/c1-16-5-3-7-19(13-16)25-22(24-15-17-9-11-23-12-10-17)26-21(27)18-6-4-8-20(14-18)28-2/h3-14H,15H2,1-2H3,(H2,24,25,26,27)
InChIKeyFKDQMWVYHRQUPA-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.80
Rot. Bonds5

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

3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50773127) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
PubChem CID50773127
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCOc1cccc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(C)c2)c1
InChIInChI=1S/C22H22N4O2/c1-16-5-3-7-19(13-16)25-22(24-15-17-9-11-23-12-10-17)26-21(27)18-6-4-8-20(14-18)28-2/h3-14H,15H2,1-2H3,(H2,24,25,26,27)
InChIKeyFKDQMWVYHRQUPA-UHFFFAOYSA-N
XLogP3.80
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
3-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
3-methoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818521
3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773147
N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 46297972
3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818500
3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817379
N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771496
3-methyl-N-[N-(2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771336
N-[N-(2,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50773414
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50773165
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (CID 50773127) is 3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is COc1cccc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(C)c2)c1.
What is the InChIKey of 3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is FKDQMWVYHRQUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-16-5-3-7-19(13-16)25-22(24-15-17-9-11-23-12-10-17)26-21(27)18-6-4-8-20(14-18)28-2/h3-14H,15H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 374.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50773127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).