2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine

C16H26N4O2 — CID 111843348

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCCN(C)C
InChIInChI=1S/C16H26N4O2/c1-4-17-16(18-8-5-9-20(2)3)19-11-13-6-7-14-15(10-13)22-12-21-14/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H2,17,18,19)
InChIKeyYPRKMUQSPRNWAX-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.42
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine (PubChem CID 111843348) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine
PubChem CID111843348
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCCN(C)C
InChIInChI=1S/C16H26N4O2/c1-4-17-16(18-8-5-9-20(2)3)19-11-13-6-7-14-15(10-13)22-12-21-14/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H2,17,18,19)
InChIKeyYPRKMUQSPRNWAX-UHFFFAOYSA-N
XLogP1.42
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
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'}

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111845516
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111845946
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111844069
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine
CID 111604643
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652099
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111845133
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604642
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111843519
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
tert-butyl N-[3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111843349
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111846182

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine (CID 111843348) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCCCN(C)C.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
The InChIKey is YPRKMUQSPRNWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-4-17-16(18-8-5-9-20(2)3)19-11-13-6-7-14-15(10-13)22-12-21-14/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine has a molecular weight of 306.41 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine is sourced from PubChem (CID 111843348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).