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

C21H26N4O3 — CID 111380193

IUPAC3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CN/C(=N\C)NCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H26N4O3/c1-3-23-20(26)17-6-4-5-16(11-17)13-25-21(22-2)24-10-9-15-7-8-18-19(12-15)28-14-27-18/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyRBDBCSLTTRNOIJ-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.07
Rot. Bonds7

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

3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide (PubChem CID 111380193) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
PubChem CID111380193
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CN/C(=N\C)NCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H26N4O3/c1-3-23-20(26)17-6-4-5-16(11-17)13-25-21(22-2)24-10-9-15-7-8-18-19(12-15)28-14-27-18/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyRBDBCSLTTRNOIJ-UHFFFAOYSA-N
XLogP2.07
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.07
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-[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-propylbenzamide;hydroiodide
CID 111845724
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111845727
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-[3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111379540
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111846291
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111379253
N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111379399
3-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111648790
3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111380804

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide (CID 111380193) is 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide is CCNC(=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-ethylbenzamide?
The InChIKey is RBDBCSLTTRNOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-23-20(26)17-6-4-5-16(11-17)13-25-21(22-2)24-10-9-15-7-8-18-19(12-15)28-14-27-18/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide has a molecular weight of 382.46 g/mol, XLogP of 2.07, 7 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-ethylbenzamide is sourced from PubChem (CID 111380193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).