1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine

C16H25N3O3 — CID 111224355

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H25N3O3/c1-3-20-10-4-8-18-16(17-2)19-9-7-13-5-6-14-15(11-13)22-12-21-14/h5-6,11H,3-4,7-10,12H2,1-2H3,(H2,17,18,19)
InChIKeyUISFQLKCOVMKBP-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.55
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine (PubChem CID 111224355) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
PubChem CID111224355
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H25N3O3/c1-3-20-10-4-8-18-16(17-2)19-9-7-13-5-6-14-15(11-13)22-12-21-14/h5-6,11H,3-4,7-10,12H2,1-2H3,(H2,17,18,19)
InChIKeyUISFQLKCOVMKBP-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
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-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide
CID 111380464
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111379699
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
CID 111797284
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111379546
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647015
methyl 6-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111380111
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718012
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214767
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine
CID 111379227
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)guanidine
CID 116511199
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine
CID 111843704

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine (CID 111224355) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine is CCOCCCN/C(=N\C)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The InChIKey is UISFQLKCOVMKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-3-20-10-4-8-18-16(17-2)19-9-7-13-5-6-14-15(11-13)22-12-21-14/h5-6,11H,3-4,7-10,12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine has a molecular weight of 307.39 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine is sourced from PubChem (CID 111224355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).