1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine

C18H22N4O2 — CID 111802514

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
SMILESCc1ccc(CC/N=C(\N)Nc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C18H22N4O2/c1-13-3-4-14(12-21-13)7-8-20-18(19)22-15-5-6-16-17(11-15)24-10-2-9-23-16/h3-6,11-12H,2,7-10H2,1H3,(H3,19,20,22)
InChIKeyDBYXLZASXXBFMV-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.52
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine (PubChem CID 111802514) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
PubChem CID111802514
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
SMILESCc1ccc(CC/N=C(\N)Nc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C18H22N4O2/c1-13-3-4-14(12-21-13)7-8-20-18(19)22-15-5-6-16-17(11-15)24-10-2-9-23-16/h3-6,11-12H,2,7-10H2,1H3,(H3,19,20,22)
InChIKeyDBYXLZASXXBFMV-UHFFFAOYSA-N
XLogP2.52
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.52
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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine
CID 119159429
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]guanidine
CID 119147208
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
CID 122101561
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816086
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1,3-thiazol-2-yl)ethyl]guanidine
CID 119119915
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111039690
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024734
1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802498
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
CID 111816518
1-(3-ethylphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111802467

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine (CID 111802514) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine is Cc1ccc(CC/N=C(\N)Nc2ccc3c(c2)OCCCO3)cn1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The InChIKey is DBYXLZASXXBFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-3-4-14(12-21-13)7-8-20-18(19)22-15-5-6-16-17(11-15)24-10-2-9-23-16/h3-6,11-12H,2,7-10H2,1H3,(H3,19,20,22).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine has a molecular weight of 326.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 111802514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).