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

C21H27IN4O3 — CID 111845724

IUPAC3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(CN/C(=N\C)NCc2ccc3c(c2)OCO3)c1.I
InChIInChI=1S/C21H26N4O3.HI/c1-3-9-23-20(26)17-6-4-5-15(10-17)12-24-21(22-2)25-13-16-7-8-18-19(11-16)28-14-27-18;/h4-8,10-11H,3,9,12-14H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyHNHJYQATPSBOAB-UHFFFAOYSA-N
MW510.38 g/mol
LogP3.04
Rot. Bonds7

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

3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide (PubChem CID 111845724) has the molecular formula C21H27IN4O3 and a molecular weight of 510.38 g/mol. Its IUPAC name is 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
PubChem CID111845724
Molecular FormulaC21H27IN4O3
Molecular Weight510.38 g/mol
Exact Mass510.11
IUPAC Name3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(CN/C(=N\C)NCc2ccc3c(c2)OCO3)c1.I
InChIInChI=1S/C21H26N4O3.HI/c1-3-9-23-20(26)17-6-4-5-15(10-17)12-24-21(22-2)25-13-16-7-8-18-19(11-16)28-14-27-18;/h4-8,10-11H,3,9,12-14H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyHNHJYQATPSBOAB-UHFFFAOYSA-N
XLogP3.04
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 53.04
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111380549
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111845727
3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111380193
3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111846291
3-[[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111562577
3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111345526
N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111843741
3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111345527
3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111380804
3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111182532
N-[3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111843827

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
The IUPAC name of 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide (CID 111845724) is 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide is CCCNC(=O)c1cccc(CN/C(=N\C)NCc2ccc3c(c2)OCO3)c1.I.
What is the InChIKey of 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
The InChIKey is HNHJYQATPSBOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.HI/c1-3-9-23-20(26)17-6-4-5-15(10-17)12-24-21(22-2)25-13-16-7-8-18-19(11-16)28-14-27-18;/h4-8,10-11H,3,9,12-14H2,1-2H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of 3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide has a molecular weight of 510.38 g/mol, XLogP of 3.04, 7 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-propylbenzamide;hydroiodide is sourced from PubChem (CID 111845724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).