1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C19H29N3O4 — CID 111642430

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H29N3O4/c1-20-19(21-7-2-8-24-13-15-5-9-23-10-6-15)22-12-16-3-4-17-18(11-16)26-14-25-17/h3-4,11,15H,2,5-10,12-14H2,1H3,(H2,20,21,22)
InChIKeyTVJIQUOYGTXGBC-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.91
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111642430) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111642430
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H29N3O4/c1-20-19(21-7-2-8-24-13-15-5-9-23-10-6-15)22-12-16-3-4-17-18(11-16)26-14-25-17/h3-4,11,15H,2,5-10,12-14H2,1H3,(H2,20,21,22)
InChIKeyTVJIQUOYGTXGBC-UHFFFAOYSA-N
XLogP1.91
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine 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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647015
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644017
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642753
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645598
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401320
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine
CID 111843704
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643731
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111643343
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111641888
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644065
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111641986

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111642430) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is TVJIQUOYGTXGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-20-19(21-7-2-8-24-13-15-5-9-23-10-6-15)22-12-16-3-4-17-18(11-16)26-14-25-17/h3-4,11,15H,2,5-10,12-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 363.46 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111642430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).