1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C19H31IN4O3 — CID 111017198

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCOc2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-3-9-23-10-6-15(7-11-23)22-19(20-2)21-8-12-24-16-4-5-17-18(13-16)26-14-25-17;/h4-5,13,15H,3,6-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyRHDWNRKGVOKBMW-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.45
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111017198) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111017198
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCOc2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-3-9-23-10-6-15(7-11-23)22-19(20-2)21-8-12-24-16-4-5-17-18(13-16)26-14-25-17;/h4-5,13,15H,3,6-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyRHDWNRKGVOKBMW-UHFFFAOYSA-N
XLogP2.45
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.45
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018125
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111924780
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111924781
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528120
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017602
2-methyl-1-(1-propylpiperidin-4-yl)-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111834531
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110964614
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-3-ethylguanidine
CID 110987930
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111890683
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474078
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017070
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110933628

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111017198) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCCOc2ccc3c(c2)OCO3)CC1.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is RHDWNRKGVOKBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-3-9-23-10-6-15(7-11-23)22-19(20-2)21-8-12-24-16-4-5-17-18(13-16)26-14-25-17;/h4-5,13,15H,3,6-12,14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111017198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).