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

C20H26N4O2 — CID 111270975

IUPAC1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCCCNc1ccccc1)NCC1COc2ccccc2O1
InChIInChI=1S/C20H26N4O2/c1-21-20(23-13-7-12-22-16-8-3-2-4-9-16)24-14-17-15-25-18-10-5-6-11-19(18)26-17/h2-6,8-11,17,22H,7,12-15H2,1H3,(H2,21,23,24)
InChIKeyFRBUHAIHCVNJSL-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.49
Rot. Bonds7

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

1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine (PubChem CID 111270975) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
PubChem CID111270975
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCCCNc1ccccc1)NCC1COc2ccccc2O1
InChIInChI=1S/C20H26N4O2/c1-21-20(23-13-7-12-22-16-8-3-2-4-9-16)24-14-17-15-25-18-10-5-6-11-19(18)26-17/h2-6,8-11,17,22H,7,12-15H2,1H3,(H2,21,23,24)
InChIKeyFRBUHAIHCVNJSL-UHFFFAOYSA-N
XLogP2.49
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.49
H-Bond Donors ≤ 53
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propylguanidine
CID 75371551
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(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)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111270720
N-[2-[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111270158
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111271152
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111271024
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111270065

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine (CID 111270975) is 1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine is C/N=C(\NCCCNc1ccccc1)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine?
The InChIKey is FRBUHAIHCVNJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-21-20(23-13-7-12-22-16-8-3-2-4-9-16)24-14-17-15-25-18-10-5-6-11-19(18)26-17/h2-6,8-11,17,22H,7,12-15H2,1H3,(H2,21,23,24).
What are the key properties of 1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine?
1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine has a molecular weight of 354.45 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111270975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).