1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine

C22H34N6O3 — CID 111871411

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCn1cnnc1C/N=C(\NCCCOCC(C)C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H34N6O3/c1-4-28-16-25-27-21(28)14-24-22(23-9-5-10-29-15-17(2)3)26-18-7-8-19-20(13-18)31-12-6-11-30-19/h7-8,13,16-17H,4-6,9-12,14-15H2,1-3H3,(H2,23,24,26)
InChIKeyDXJNXUFZCPYPFA-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.08
Rot. Bonds10

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111871411) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111871411
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCn1cnnc1C/N=C(\NCCCOCC(C)C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H34N6O3/c1-4-28-16-25-27-21(28)14-24-22(23-9-5-10-29-15-17(2)3)26-18-7-8-19-20(13-18)31-12-6-11-30-19/h7-8,13,16-17H,4-6,9-12,14-15H2,1-3H3,(H2,23,24,26)
InChIKeyDXJNXUFZCPYPFA-UHFFFAOYSA-N
XLogP3.08
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871277
1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111870417
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111871492
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111871416
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine
CID 111871201
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111871233
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine
CID 111860608
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine
CID 136922318
1-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111869005
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111871506
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922317
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111871490

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111871411) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine is CCn1cnnc1C/N=C(\NCCCOCC(C)C)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is DXJNXUFZCPYPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3/c1-4-28-16-25-27-21(28)14-24-22(23-9-5-10-29-15-17(2)3)26-18-7-8-19-20(13-18)31-12-6-11-30-19/h7-8,13,16-17H,4-6,9-12,14-15H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 430.55 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111871411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).