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

C18H21N3O2 — CID 111026006

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
SMILESCc1ccc(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C18H21N3O2/c1-13-3-5-14(6-4-13)12-20-18(19)21-15-7-8-16-17(11-15)23-10-2-9-22-16/h3-8,11H,2,9-10,12H2,1H3,(H3,19,20,21)
InChIKeyCZAJIQNREWMVDH-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.08
Rot. Bonds3

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine (PubChem CID 111026006) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
PubChem CID111026006
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
SMILESCc1ccc(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C18H21N3O2/c1-13-3-5-14(6-4-13)12-20-18(19)21-15-7-8-16-17(11-15)23-10-2-9-22-16/h3-8,11H,2,9-10,12H2,1H3,(H3,19,20,21)
InChIKeyCZAJIQNREWMVDH-UHFFFAOYSA-N
XLogP3.08
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(methoxymethyl)phenyl]methyl]guanidine
CID 119118555
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-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
CID 122101561
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
CID 111071256
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-fluorophenyl)methyl]guanidine
CID 111044164
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098649
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111086632
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 111087745
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119120657
2-[(5-bromothiophen-3-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119119354
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111053977

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine (CID 111026006) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine is Cc1ccc(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine?
The InChIKey is CZAJIQNREWMVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-3-5-14(6-4-13)12-20-18(19)21-15-7-8-16-17(11-15)23-10-2-9-22-16/h3-8,11H,2,9-10,12H2,1H3,(H3,19,20,21).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 311.39 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111026006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).