3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide

C18H20N4O3 — CID 111846291

IUPAC3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(N)=O)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N4O3/c1-20-18(21-9-12-3-2-4-14(7-12)17(19)23)22-10-13-5-6-15-16(8-13)25-11-24-15/h2-8H,9-11H2,1H3,(H2,19,23)(H2,20,21,22)
InChIKeyFPISKULTWCAHDR-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.38
Rot. Bonds5

About 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide

3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111846291) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111846291
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(N)=O)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N4O3/c1-20-18(21-9-12-3-2-4-14(7-12)17(19)23)22-10-13-5-6-15-16(8-13)25-11-24-15/h2-8H,9-11H2,1H3,(H2,19,23)(H2,20,21,22)
InChIKeyFPISKULTWCAHDR-UHFFFAOYSA-N
XLogP1.38
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.38
H-Bond Donors ≤ 53
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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Related Compounds

4-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111844981
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111845727
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111845724
N-[3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111843827
3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111380193
3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111380549
3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111874013
3-[[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111563298
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-benzylacetamide;hydroiodide
CID 111845784
N-[3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111379540
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111844240

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111846291) is 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide is C/N=C(\NCc1cccc(C(N)=O)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is FPISKULTWCAHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-20-18(21-9-12-3-2-4-14(7-12)17(19)23)22-10-13-5-6-15-16(8-13)25-11-24-15/h2-8H,9-11H2,1H3,(H2,19,23)(H2,20,21,22).
What are the key properties of 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide?
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 340.38 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111846291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).