1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine

C16H25N3O3 — CID 111843704

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine
SMILESCCCCOCCN/C(=N\C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H25N3O3/c1-3-4-8-20-9-7-18-16(17-2)19-11-13-5-6-14-15(10-13)22-12-21-14/h5-6,10H,3-4,7-9,11-12H2,1-2H3,(H2,17,18,19)
InChIKeyDLWQYNOOQMWKMI-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.90
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine (PubChem CID 111843704) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine
PubChem CID111843704
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine
SMILESCCCCOCCN/C(=N\C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H25N3O3/c1-3-4-8-20-9-7-18-16(17-2)19-11-13-5-6-14-15(10-13)22-12-21-14/h5-6,10H,3-4,7-9,11-12H2,1-2H3,(H2,17,18,19)
InChIKeyDLWQYNOOQMWKMI-UHFFFAOYSA-N
XLogP1.90
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.90
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'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111671267
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401320
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642430
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine
CID 111846093
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224355
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-[2-(2-butoxyethoxy)ethyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine
CID 111693634
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844692
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131858
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111845316

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine (CID 111843704) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine is CCCCOCCN/C(=N\C)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine?
The InChIKey is DLWQYNOOQMWKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-3-4-8-20-9-7-18-16(17-2)19-11-13-5-6-14-15(10-13)22-12-21-14/h5-6,10H,3-4,7-9,11-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine has a molecular weight of 307.39 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111843704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).