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

C19H21N5O2 — CID 119117561

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCn1c(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)nc2ccccc21
InChIInChI=1S/C19H21N5O2/c1-24-15-6-3-2-5-14(15)23-18(24)12-21-19(20)22-13-7-8-16-17(11-13)26-10-4-9-25-16/h2-3,5-8,11H,4,9-10,12H2,1H3,(H3,20,21,22)
InChIKeyGOPZLNRNWMCFHZ-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.66
Rot. Bonds3

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine (PubChem CID 119117561) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
PubChem CID119117561
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCn1c(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)nc2ccccc21
InChIInChI=1S/C19H21N5O2/c1-24-15-6-3-2-5-14(15)23-18(24)12-21-19(20)22-13-7-8-16-17(11-13)26-10-4-9-25-16/h2-3,5-8,11H,4,9-10,12H2,1H3,(H3,20,21,22)
InChIKeyGOPZLNRNWMCFHZ-UHFFFAOYSA-N
XLogP2.66
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine (CID 119117561) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine is Cn1c(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)nc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The InChIKey is GOPZLNRNWMCFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-24-15-6-3-2-5-14(15)23-18(24)12-21-19(20)22-13-7-8-16-17(11-13)26-10-4-9-25-16/h2-3,5-8,11H,4,9-10,12H2,1H3,(H3,20,21,22).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine has a molecular weight of 351.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 119117561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).