3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide

C21H26N4O3 — CID 111846347

IUPAC3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCC(=O)NCc1ccccc1
InChIInChI=1S/C21H26N4O3/c1-2-22-21(25-14-17-8-9-18-19(12-17)28-15-27-18)23-11-10-20(26)24-13-16-6-4-3-5-7-16/h3-9,12H,2,10-11,13-15H2,1H3,(H,24,26)(H2,22,23,25)
InChIKeyDWMWFLVQWFJAKV-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.18
Rot. Bonds8

About 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide

3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide (PubChem CID 111846347) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide.

Molecular Properties

Compound Name3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide
PubChem CID111846347
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCC(=O)NCc1ccccc1
InChIInChI=1S/C21H26N4O3/c1-2-22-21(25-14-17-8-9-18-19(12-17)28-15-27-18)23-11-10-20(26)24-13-16-6-4-3-5-7-16/h3-9,12H,2,10-11,13-15H2,1H3,(H,24,26)(H2,22,23,25)
InChIKeyDWMWFLVQWFJAKV-UHFFFAOYSA-N
XLogP2.18
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.18
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

2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-benzylacetamide
CID 111379863
3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111845826
N-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111843880
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111843589
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]benzamide
CID 111845981
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111844804
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111844069
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111844417
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111843519

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide?
The IUPAC name of 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide (CID 111846347) is 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide.
What is the SMILES notation for 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide?
The canonical SMILES for 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCCC(=O)NCc1ccccc1.
What is the InChIKey of 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide?
The InChIKey is DWMWFLVQWFJAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-22-21(25-14-17-8-9-18-19(12-17)28-15-27-18)23-11-10-20(26)24-13-16-6-4-3-5-7-16/h3-9,12H,2,10-11,13-15H2,1H3,(H,24,26)(H2,22,23,25).
What are the key properties of 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide?
3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide has a molecular weight of 382.46 g/mol, XLogP of 2.18, 8 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-ethylcarbamimidoyl]amino]-N-benzylpropanamide is sourced from PubChem (CID 111846347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).