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

C19H22N4O3 — CID 111845727

IUPAC3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(\NCc1cccc(C(=O)NC)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N4O3/c1-20-18(24)15-5-3-4-13(8-15)10-22-19(21-2)23-11-14-6-7-16-17(9-14)26-12-25-16/h3-9H,10-12H2,1-2H3,(H,20,24)(H2,21,22,23)
InChIKeyPDFVKXMUNKJHQT-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.64
Rot. Bonds5

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

3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (PubChem CID 111845727) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
PubChem CID111845727
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(\NCc1cccc(C(=O)NC)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N4O3/c1-20-18(24)15-5-3-4-13(8-15)10-22-19(21-2)23-11-14-6-7-16-17(9-14)26-12-25-16/h3-9H,10-12H2,1-2H3,(H,20,24)(H2,21,22,23)
InChIKeyPDFVKXMUNKJHQT-UHFFFAOYSA-N
XLogP1.64
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.64
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

3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111846291
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111845724
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-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
N-[3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111843827
3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111232758
4-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111844981
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-benzylacetamide;hydroiodide
CID 111845784
3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111266271
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
N-methyl-3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111940417

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (CID 111845727) is 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is C/N=C(\NCc1cccc(C(=O)NC)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is PDFVKXMUNKJHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-20-18(24)15-5-3-4-13(8-15)10-22-19(21-2)23-11-14-6-7-16-17(9-14)26-12-25-16/h3-9H,10-12H2,1-2H3,(H,20,24)(H2,21,22,23).
What are the key properties of 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 354.41 g/mol, XLogP of 1.64, 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]-N-methylbenzamide is sourced from PubChem (CID 111845727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).