3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide

C23H24N4O4 — CID 50818157

IUPAC3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
SMILESCOc1cc(C(=O)N/C(=N\Cc2cccnc2)Nc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H24N4O4/c1-29-19-12-17(13-20(30-2)21(19)31-3)22(28)27-23(26-18-9-5-4-6-10-18)25-15-16-8-7-11-24-14-16/h4-14H,15H2,1-3H3,(H2,25,26,27,28)
InChIKeyPMFCAFXHJJFYMK-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.51
Rot. Bonds7

About 3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide

3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50818157) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
PubChem CID50818157
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
SMILESCOc1cc(C(=O)N/C(=N\Cc2cccnc2)Nc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H24N4O4/c1-29-19-12-17(13-20(30-2)21(19)31-3)22(28)27-23(26-18-9-5-4-6-10-18)25-15-16-8-7-11-24-14-16/h4-14H,15H2,1-3H3,(H2,25,26,27,28)
InChIKeyPMFCAFXHJJFYMK-UHFFFAOYSA-N
XLogP3.51
TPSA94.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.51
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

3,4-dimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818399
3-methoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818521
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
3-fluoro-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818460
3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818585
N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50817632
4-ethoxy-N-[N-(3-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818192
3,5-dimethoxy-N-[N'-(pyridin-4-ylmethyl)-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]benzamide
CID 50771349
3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771309
3-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50818249

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide (CID 50818157) is 3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide is COc1cc(C(=O)N/C(=N\Cc2cccnc2)Nc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is PMFCAFXHJJFYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-29-19-12-17(13-20(30-2)21(19)31-3)22(28)27-23(26-18-9-5-4-6-10-18)25-15-16-8-7-11-24-14-16/h4-14H,15H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 420.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50818157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).