methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate

C22H19ClN4O3 — CID 50818566

IUPACmethyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N/C(=N\Cc2ccccn2)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H19ClN4O3/c1-30-21(29)16-10-8-15(9-11-16)20(28)27-22(25-14-19-6-2-3-12-24-19)26-18-7-4-5-17(23)13-18/h2-13H,14H2,1H3,(H2,25,26,27,28)
InChIKeyRANMOLZRGWOCDQ-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.92
Rot. Bonds5

About methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate

methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate (PubChem CID 50818566) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate
PubChem CID50818566
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Namemethyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N/C(=N\Cc2ccccn2)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H19ClN4O3/c1-30-21(29)16-10-8-15(9-11-16)20(28)27-22(25-14-19-6-2-3-12-24-19)26-18-7-4-5-17(23)13-18/h2-13H,14H2,1H3,(H2,25,26,27,28)
InChIKeyRANMOLZRGWOCDQ-UHFFFAOYSA-N
XLogP3.92
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.92
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'}

Analyze methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate with MolForge

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Related Compounds

methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate
CID 50818417
4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818421
4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818156
3-methoxy-N-[N-phenyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818075
3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 50818366
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
methyl N-(3,4-dichlorobenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate
CID 7230477
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50818035
N-[N-(3-chloro-2-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50818061
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50817965
3,4-dimethyl-N-[N-(2-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50817762

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate (CID 50818566) is methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N/C(=N\Cc2ccccn2)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate?
The InChIKey is RANMOLZRGWOCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-30-21(29)16-10-8-15(9-11-16)20(28)27-22(25-14-19-6-2-3-12-24-19)26-18-7-4-5-17(23)13-18/h2-13H,14H2,1H3,(H2,25,26,27,28).
What are the key properties of methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate?
methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate has a molecular weight of 422.87 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate is sourced from PubChem (CID 50818566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).