N-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide

C21H26N4O3 — CID 111843344

IUPACN-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C21H26N4O3/c1-3-22-21(25-13-16-7-8-18-19(12-16)28-14-27-18)24-10-9-23-20(26)17-6-4-5-15(2)11-17/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyBSSQCMDZXTUKMD-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.21
Rot. Bonds7

About N-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide

N-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide (PubChem CID 111843344) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
PubChem CID111843344
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C21H26N4O3/c1-3-22-21(25-13-16-7-8-18-19(12-16)28-14-27-18)24-10-9-23-20(26)17-6-4-5-15(2)11-17/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyBSSQCMDZXTUKMD-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111379965
3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111380804
3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111379640
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
CID 111844868
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111844069
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111843519
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111843552
N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide
CID 18117738
3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide
CID 111846347
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111843348

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide (CID 111843344) is N-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCCNC(=O)c1cccc(C)c1.
What is the InChIKey of N-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The InChIKey is BSSQCMDZXTUKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-22-21(25-13-16-7-8-18-19(12-16)28-14-27-18)24-10-9-23-20(26)17-6-4-5-15(2)11-17/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
N-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide has a molecular weight of 382.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 111843344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).