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

C22H28N4O3 — CID 111379965

IUPACN-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\CCc1ccc2c(c1)OCO2)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C22H28N4O3/c1-3-23-22(25-10-9-17-7-8-19-20(14-17)29-15-28-19)26-12-11-24-21(27)18-6-4-5-16(2)13-18/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyRFOASZRLNXCLDD-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.25
Rot. Bonds8

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

N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide (PubChem CID 111379965) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
PubChem CID111379965
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\CCc1ccc2c(c1)OCO2)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C22H28N4O3/c1-3-23-22(25-10-9-17-7-8-19-20(14-17)29-15-28-19)26-12-11-24-21(27)18-6-4-5-16(2)13-18/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyRFOASZRLNXCLDD-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111843344
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111380988
3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111380804
tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111380547
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111379982
N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide
CID 18117738
N-[2-[bis(ethylamino)methylideneamino]ethyl]-3-methylbenzamide
CID 110917968
3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111379640
3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111380193
N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111562355
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111379413
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111379156

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide (CID 111379965) is N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide is CCN/C(=N\CCc1ccc2c(c1)OCO2)NCCNC(=O)c1cccc(C)c1.
What is the InChIKey of N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The InChIKey is RFOASZRLNXCLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-23-22(25-10-9-17-7-8-19-20(14-17)29-15-28-19)26-12-11-24-21(27)18-6-4-5-16(2)13-18/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide has a molecular weight of 396.49 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 111379965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).