3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide

C22H28N4O3 — CID 111380549

IUPAC3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN/C(=N\C)NCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H28N4O3/c1-3-10-24-21(27)18-6-4-5-17(12-18)14-26-22(23-2)25-11-9-16-7-8-19-20(13-16)29-15-28-19/h4-8,12-13H,3,9-11,14-15H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyMRUHXHSVIBCWEA-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.46
Rot. Bonds8

About 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide

3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide (PubChem CID 111380549) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
PubChem CID111380549
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN/C(=N\C)NCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H28N4O3/c1-3-10-24-21(27)18-6-4-5-17(12-18)14-26-22(23-2)25-11-9-16-7-8-19-20(13-16)29-15-28-19/h4-8,12-13H,3,9-11,14-15H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyMRUHXHSVIBCWEA-UHFFFAOYSA-N
XLogP2.46
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.46
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]-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-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111562577
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111845727
N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111380804
3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111197312
N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111379399
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111380786
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111379398

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide (CID 111380549) is 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(CN/C(=N\C)NCCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide?
The InChIKey is MRUHXHSVIBCWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-10-24-21(27)18-6-4-5-17(12-18)14-26-22(23-2)25-11-9-16-7-8-19-20(13-16)29-15-28-19/h4-8,12-13H,3,9-11,14-15H2,1-2H3,(H,24,27)(H2,23,25,26).
What are the key properties of 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide?
3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide has a molecular weight of 396.49 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111380549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).