1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C22H31N5O5 — CID 111872491

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCc1noc(C/N=C(\NCCCOCC2CCCO2)Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C22H31N5O5/c1-16-25-21(32-27-16)14-24-22(23-8-3-9-28-15-18-5-2-10-29-18)26-17-6-7-19-20(13-17)31-12-4-11-30-19/h6-7,13,18H,2-5,8-12,14-15H2,1H3,(H2,23,24,26)
InChIKeyTVAMLZYDKNEKIN-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.68
Rot. Bonds9

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111872491) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111872491
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCc1noc(C/N=C(\NCCCOCC2CCCO2)Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C22H31N5O5/c1-16-25-21(32-27-16)14-24-22(23-8-3-9-28-15-18-5-2-10-29-18)26-17-6-7-19-20(13-17)31-12-4-11-30-19/h6-7,13,18H,2-5,8-12,14-15H2,1H3,(H2,23,24,26)
InChIKeyTVAMLZYDKNEKIN-UHFFFAOYSA-N
XLogP2.68
TPSA112.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111872732
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylbutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111494794
2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide
CID 111872541
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111872524
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111860390
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111862530
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111862589
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111869512
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111869061
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111869511
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111860391
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407536

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111872491) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is Cc1noc(C/N=C(\NCCCOCC2CCCO2)Nc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is TVAMLZYDKNEKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-16-25-21(32-27-16)14-24-22(23-8-3-9-28-15-18-5-2-10-29-18)26-17-6-7-19-20(13-17)31-12-4-11-30-19/h6-7,13,18H,2-5,8-12,14-15H2,1H3,(H2,23,24,26).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 445.52 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111872491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).