N-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide

C16H15N3O3 — CID 2945670

IUPACN-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide
SMILESN/C(=N\Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C16H15N3O3/c17-16(19-15(20)12-4-2-1-3-5-12)18-9-11-6-7-13-14(8-11)22-10-21-13/h1-8H,9-10H2,(H3,17,18,19,20)
InChIKeyOSXQYLJAXOZOJV-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.66
Rot. Bonds3

About N-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide

N-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide (PubChem CID 2945670) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide
PubChem CID2945670
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC NameN-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide
SMILESN/C(=N\Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C16H15N3O3/c17-16(19-15(20)12-4-2-1-3-5-12)18-9-11-6-7-13-14(8-11)22-10-21-13/h1-8H,9-10H2,(H3,17,18,19,20)
InChIKeyOSXQYLJAXOZOJV-UHFFFAOYSA-N
XLogP1.66
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of N-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of N-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide (CID 2945670) is N-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for N-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for N-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide is N/C(=N\Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1.
What is the InChIKey of N-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is OSXQYLJAXOZOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c17-16(19-15(20)12-4-2-1-3-5-12)18-9-11-6-7-13-14(8-11)22-10-21-13/h1-8H,9-10H2,(H3,17,18,19,20).
What are the key properties of N-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide?
N-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 297.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 2945670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).