2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine

C20H32N4O2 — CID 111018803

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CC2COc3ccccc3O2)NCC)CC1
InChIInChI=1S/C20H32N4O2/c1-3-11-24-12-9-16(10-13-24)23-20(21-4-2)22-14-17-15-25-18-7-5-6-8-19(18)26-17/h5-8,16-17H,3-4,9-15H2,1-2H3,(H2,21,22,23)
InChIKeyNMHSSHDUAWXTAP-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.26
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111018803) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111018803
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CC2COc3ccccc3O2)NCC)CC1
InChIInChI=1S/C20H32N4O2/c1-3-11-24-12-9-16(10-13-24)23-20(21-4-2)22-14-17-15-25-18-7-5-6-8-19(18)26-17/h5-8,16-17H,3-4,9-15H2,1-2H3,(H2,21,22,23)
InChIKeyNMHSSHDUAWXTAP-UHFFFAOYSA-N
XLogP2.26
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111270707
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111270836
1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111783720
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018500
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018035
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111270863
1-[3-(diethylamino)propyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
CID 111270997
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018021
1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019928
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019127
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111829922
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147013

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111018803) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/CC2COc3ccccc3O2)NCC)CC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is NMHSSHDUAWXTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-3-11-24-12-9-16(10-13-24)23-20(21-4-2)22-14-17-15-25-18-7-5-6-8-19(18)26-17/h5-8,16-17H,3-4,9-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 360.50 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111018803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).