N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide

C23H24N4O2 — CID 50818217

IUPACN-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
SMILESCCOc1ccc(N/C(=N/Cc2cccnc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C23H24N4O2/c1-3-29-21-11-9-20(10-12-21)26-23(25-16-18-7-5-13-24-15-18)27-22(28)19-8-4-6-17(2)14-19/h4-15H,3,16H2,1-2H3,(H2,25,26,27,28)
InChIKeyKCVQYFRPHXIJKF-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.19
Rot. Bonds6

About N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide

N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide (PubChem CID 50818217) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
PubChem CID50818217
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC NameN-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
SMILESCCOc1ccc(N/C(=N/Cc2cccnc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C23H24N4O2/c1-3-29-21-11-9-20(10-12-21)26-23(25-16-18-7-5-13-24-15-18)27-22(28)19-8-4-6-17(2)14-19/h4-15H,3,16H2,1-2H3,(H2,25,26,27,28)
InChIKeyKCVQYFRPHXIJKF-UHFFFAOYSA-N
XLogP4.19
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.19
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-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817728
3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817379
4-ethoxy-N-[N-(3-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818192
N-[N-(2,5-dimethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50818468
3-methoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818521
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50817482
3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818500
ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate
CID 50818196
3,4-dimethyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818501
3-fluoro-N-[N-(4-fluorophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817628
3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818168

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide?
The IUPAC name of N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide (CID 50818217) is N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide.
What is the SMILES notation for N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide?
The canonical SMILES for N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide is CCOc1ccc(N/C(=N/Cc2cccnc2)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide?
The InChIKey is KCVQYFRPHXIJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-3-29-21-11-9-20(10-12-21)26-23(25-16-18-7-5-13-24-15-18)27-22(28)19-8-4-6-17(2)14-19/h4-15H,3,16H2,1-2H3,(H2,25,26,27,28).
What are the key properties of N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide?
N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide has a molecular weight of 388.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide is sourced from PubChem (CID 50818217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).