methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate

C23H20N4O5 — CID 50771138

IUPACmethyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H20N4O5/c1-30-22(29)17-3-2-4-18(11-17)26-23(25-13-15-7-9-24-10-8-15)27-21(28)16-5-6-19-20(12-16)32-14-31-19/h2-12H,13-14H2,1H3,(H2,25,26,27,28)
InChIKeyOJLVYHULKQMTCS-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.99
Rot. Bonds5

About methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate

methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate (PubChem CID 50771138) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
PubChem CID50771138
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Namemethyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H20N4O5/c1-30-22(29)17-3-2-4-18(11-17)26-23(25-13-15-7-9-24-10-8-15)27-21(28)16-5-6-19-20(12-16)32-14-31-19/h2-12H,13-14H2,1H3,(H2,25,26,27,28)
InChIKeyOJLVYHULKQMTCS-UHFFFAOYSA-N
XLogP2.99
TPSA111.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771496
N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771168
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50773165
N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771437
methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]benzoate
CID 50820263
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 46297958
methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
CID 50771151
N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50817509
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-chloro-4-fluorobenzamide
CID 50773278
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771087
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate?
The IUPAC name of methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate (CID 50771138) is methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate is COC(=O)c1cccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate?
The InChIKey is OJLVYHULKQMTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-30-22(29)17-3-2-4-18(11-17)26-23(25-13-15-7-9-24-10-8-15)27-21(28)16-5-6-19-20(12-16)32-14-31-19/h2-12H,13-14H2,1H3,(H2,25,26,27,28).
What are the key properties of methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate?
methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate has a molecular weight of 432.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate is sourced from PubChem (CID 50771138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).