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

C26H30N4O4 — CID 50771309

IUPAC3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCCOc1cc(C(=O)N/C(=N\Cc2ccncc2)Nc2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C26H30N4O4/c1-4-32-22-16-20(17-23(33-5-2)24(22)34-6-3)25(31)30-26(29-21-10-8-7-9-11-21)28-18-19-12-14-27-15-13-19/h7-17H,4-6,18H2,1-3H3,(H2,28,29,30,31)
InChIKeyLRVDHTAQDMJUER-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.68
Rot. Bonds10

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

3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50771309) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
PubChem CID50771309
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCCOc1cc(C(=O)N/C(=N\Cc2ccncc2)Nc2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C26H30N4O4/c1-4-32-22-16-20(17-23(33-5-2)24(22)34-6-3)25(31)30-26(29-21-10-8-7-9-11-21)28-18-19-12-14-27-15-13-19/h7-17H,4-6,18H2,1-3H3,(H2,28,29,30,31)
InChIKeyLRVDHTAQDMJUER-UHFFFAOYSA-N
XLogP4.68
TPSA94.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.68
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

4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773412
3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818157
N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 46297972
N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide
CID 46297974
3,5-dimethoxy-N-[N'-(pyridin-4-ylmethyl)-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]benzamide
CID 50771349
N-[N-(4-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methoxybenzamide
CID 50773171
3,4,5-triethoxy-N-[[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 4105259
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771087
3,4-dimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818399
4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771222
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773195

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (CID 50771309) is 3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is CCOc1cc(C(=O)N/C(=N\Cc2ccncc2)Nc2ccccc2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is LRVDHTAQDMJUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-4-32-22-16-20(17-23(33-5-2)24(22)34-6-3)25(31)30-26(29-21-10-8-7-9-11-21)28-18-19-12-14-27-15-13-19/h7-17H,4-6,18H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 462.55 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50771309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).