ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate

C24H24N4O3 — CID 50818196

IUPACethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C(=N/Cc2cccnc2)NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H24N4O3/c1-3-31-23(30)20-10-12-21(13-11-20)27-24(26-16-18-5-4-14-25-15-18)28-22(29)19-8-6-17(2)7-9-19/h4-15H,3,16H2,1-2H3,(H2,26,27,28,29)
InChIKeyAJYGEHCUZKZACH-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.96
Rot. Bonds6

About ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate

ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate (PubChem CID 50818196) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate
PubChem CID50818196
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Nameethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C(=N/Cc2cccnc2)NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H24N4O3/c1-3-31-23(30)20-10-12-21(13-11-20)27-24(26-16-18-5-4-14-25-15-18)28-22(29)19-8-6-17(2)7-9-19/h4-15H,3,16H2,1-2H3,(H2,26,27,28,29)
InChIKeyAJYGEHCUZKZACH-UHFFFAOYSA-N
XLogP3.96
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.96
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

4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817728
N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50818217
N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50818249
N-[N'-benzyl-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 155542579
N-[N-(3-ethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50818472
3-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
4-ethoxy-N-[N-(3-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818192
3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817379
3,4-dimethyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818501
3,4-dimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818399
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate (CID 50818196) is ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate is CCOC(=O)c1ccc(N/C(=N/Cc2cccnc2)NC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate?
The InChIKey is AJYGEHCUZKZACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-3-31-23(30)20-10-12-21(13-11-20)27-24(26-16-18-5-4-14-25-15-18)28-22(29)19-8-6-17(2)7-9-19/h4-15H,3,16H2,1-2H3,(H2,26,27,28,29).
What are the key properties of ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate?
ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate has a molecular weight of 416.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate is sourced from PubChem (CID 50818196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).