methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate

C22H20N4O3 — CID 50818417

IUPACmethyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C(=N/Cc2ccccn2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C22H20N4O3/c1-29-21(28)17-10-7-12-18(14-17)25-22(24-15-19-11-5-6-13-23-19)26-20(27)16-8-3-2-4-9-16/h2-14H,15H2,1H3,(H2,24,25,26,27)
InChIKeyOLGYYOGXEVUUDS-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.27
Rot. Bonds5

About methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate

methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate (PubChem CID 50818417) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate
PubChem CID50818417
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Namemethyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C(=N/Cc2ccccn2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C22H20N4O3/c1-29-21(28)17-10-7-12-18(14-17)25-22(24-15-19-11-5-6-13-23-19)26-20(27)16-8-3-2-4-9-16/h2-14H,15H2,1H3,(H2,24,25,26,27)
InChIKeyOLGYYOGXEVUUDS-UHFFFAOYSA-N
XLogP3.27
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.27
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

methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate
CID 50818566
3-methoxy-N-[N-phenyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818075
4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818421
N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide
CID 50818276
3-methyl-N-[N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50817971
3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 50818366
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50817965
methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
CID 50771151
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50818035
4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818156
methyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate
CID 108985074
methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
CID 50771138

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate?
The IUPAC name of methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate (CID 50818417) is methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate is COC(=O)c1cccc(N/C(=N/Cc2ccccn2)NC(=O)c2ccccc2)c1.
What is the InChIKey of methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate?
The InChIKey is OLGYYOGXEVUUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-29-21(28)17-10-7-12-18(14-17)25-22(24-15-19-11-5-6-13-23-19)26-20(27)16-8-3-2-4-9-16/h2-14H,15H2,1H3,(H2,24,25,26,27).
What are the key properties of methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate?
methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate has a molecular weight of 388.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate is sourced from PubChem (CID 50818417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).