4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide

C16H24N4O2 — CID 70541096

IUPAC4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(CC2COc3cc(C)c(C)cc3O2)CC1
InChIInChI=1S/C16H24N4O2/c1-11-7-14-15(8-12(11)2)22-13(10-21-14)9-19-3-5-20(6-4-19)16(17)18/h7-8,13H,3-6,9-10H2,1-2H3,(H3,17,18)
InChIKeyYGKWCIGSZSXPIF-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.95
Rot. Bonds2

About 4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide

4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 70541096) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID70541096
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(CC2COc3cc(C)c(C)cc3O2)CC1
InChIInChI=1S/C16H24N4O2/c1-11-7-14-15(8-12(11)2)22-13(10-21-14)9-19-3-5-20(6-4-19)16(17)18/h7-8,13H,3-6,9-10H2,1-2H3,(H3,17,18)
InChIKeyYGKWCIGSZSXPIF-UHFFFAOYSA-N
XLogP0.95
TPSA74.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.95
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

(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 82527392
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-propylpiperazine;dihydrochloride
CID 52997126
ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 123674774
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone
CID 110186310
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpiperidine-4-carboxamide
CID 175893248
4-propylpiperazine-1-carboximidamide
CID 18176782
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate
CID 3040911
(2R)-6-fluoro-2-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 154991759
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine
CID 54221636
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215

Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide (CID 70541096) is 4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(CC2COc3cc(C)c(C)cc3O2)CC1.
What is the InChIKey of 4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is YGKWCIGSZSXPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-11-7-14-15(8-12(11)2)22-13(10-21-14)9-19-3-5-20(6-4-19)16(17)18/h7-8,13H,3-6,9-10H2,1-2H3,(H3,17,18).
What are the key properties of 4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide?
4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 304.39 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 70541096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).