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

C18H22N4O2 — CID 122101561

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
SMILESCc1cc(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)cc(C)n1
InChIInChI=1S/C18H22N4O2/c1-12-8-14(9-13(2)21-12)11-20-18(19)22-15-4-5-16-17(10-15)24-7-3-6-23-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H3,19,20,22)
InChIKeyNRIGTTJUHVVVRG-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.79
Rot. Bonds3

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine (PubChem CID 122101561) 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-dimethyl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
PubChem CID122101561
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
SMILESCc1cc(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)cc(C)n1
InChIInChI=1S/C18H22N4O2/c1-12-8-14(9-13(2)21-12)11-20-18(19)22-15-4-5-16-17(10-15)24-7-3-6-23-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H3,19,20,22)
InChIKeyNRIGTTJUHVVVRG-UHFFFAOYSA-N
XLogP2.79
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.79
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-[(4-methylphenyl)methyl]guanidine
CID 111026006
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098649
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 119118555
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119120657
N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 119118040
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
CID 111071256
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044164
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802514
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111045726
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 119148012
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802423
2-[(5-bromothiophen-3-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119119354

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine (CID 122101561) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine is Cc1cc(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)cc(C)n1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine?
The InChIKey is NRIGTTJUHVVVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-8-14(9-13(2)21-12)11-20-18(19)22-15-4-5-16-17(10-15)24-7-3-6-23-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H3,19,20,22).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine has a molecular weight of 326.40 g/mol, XLogP of 2.79, 3 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-dimethyl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 122101561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).