3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide

C23H24N4O3 — CID 50818585

IUPAC3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
SMILESCOc1ccc(C(=O)N/C(=N\Cc2cccnc2)Nc2ccccc2C)cc1OC
InChIInChI=1S/C23H24N4O3/c1-16-7-4-5-9-19(16)26-23(25-15-17-8-6-12-24-14-17)27-22(28)18-10-11-20(29-2)21(13-18)30-3/h4-14H,15H2,1-3H3,(H2,25,26,27,28)
InChIKeyLHDSMWHSZPRDKK-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.81
Rot. Bonds6

About 3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide

3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50818585) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
PubChem CID50818585
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
SMILESCOc1ccc(C(=O)N/C(=N\Cc2cccnc2)Nc2ccccc2C)cc1OC
InChIInChI=1S/C23H24N4O3/c1-16-7-4-5-9-19(16)26-23(25-15-17-8-6-12-24-14-17)27-22(28)18-10-11-20(29-2)21(13-18)30-3/h4-14H,15H2,1-3H3,(H2,25,26,27,28)
InChIKeyLHDSMWHSZPRDKK-UHFFFAOYSA-N
XLogP3.81
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.81
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

3,4-dimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818399
3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818500
3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50817479
3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818157
N-[N-(2,5-dimethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50818468
N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50817509
N-[N-(2-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50771276
N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide
CID 50818526
3-methoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818521
N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50818249
3,4-dimethyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818501
3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817702

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide (CID 50818585) is 3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide is COc1ccc(C(=O)N/C(=N\Cc2cccnc2)Nc2ccccc2C)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is LHDSMWHSZPRDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-16-7-4-5-9-19(16)26-23(25-15-17-8-6-12-24-14-17)27-22(28)18-10-11-20(29-2)21(13-18)30-3/h4-14H,15H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 404.47 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50818585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).