1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine

C17H23N5O2 — CID 111270261

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCn1ccnc1)NCC1COc2ccccc2O1
InChIInChI=1S/C17H23N5O2/c1-18-17(20-7-4-9-22-10-8-19-13-22)21-11-14-12-23-15-5-2-3-6-16(15)24-14/h2-3,5-6,8,10,13-14H,4,7,9,11-12H2,1H3,(H2,18,20,21)
InChIKeyHZLUETQSVLCDJZ-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.28
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine (PubChem CID 111270261) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
PubChem CID111270261
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCn1ccnc1)NCC1COc2ccccc2O1
InChIInChI=1S/C17H23N5O2/c1-18-17(20-7-4-9-22-10-8-19-13-22)21-11-14-12-23-15-5-2-3-6-16(15)24-14/h2-3,5-6,8,10,13-14H,4,7,9,11-12H2,1H3,(H2,18,20,21)
InChIKeyHZLUETQSVLCDJZ-UHFFFAOYSA-N
XLogP1.28
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.28
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'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propylguanidine
CID 75371551
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111271024
1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
CID 111270975
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111270065
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111270730
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111691194
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246779
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224649
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941406
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine
CID 111270773
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111270322
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine (CID 111270261) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine is C/N=C(\NCCCn1ccnc1)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The InChIKey is HZLUETQSVLCDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-18-17(20-7-4-9-22-10-8-19-13-22)21-11-14-12-23-15-5-2-3-6-16(15)24-14/h2-3,5-6,8,10,13-14H,4,7,9,11-12H2,1H3,(H2,18,20,21).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine has a molecular weight of 329.40 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine is sourced from PubChem (CID 111270261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).