1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide

C16H24IN3O3 — CID 120913769

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCC1(O)CCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23N3O3.HI/c17-15(18-8-7-16(20)5-1-6-16)19-12-3-4-13-14(11-12)22-10-2-9-21-13;/h3-4,11,20H,1-2,5-10H2,(H3,17,18,19);1H
InChIKeyFNFUMBLZHGVFSI-UHFFFAOYSA-N
MW433.29 g/mol
LogP2.50
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide (PubChem CID 120913769) has the molecular formula C16H24IN3O3 and a molecular weight of 433.29 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide
PubChem CID120913769
Molecular FormulaC16H24IN3O3
Molecular Weight433.29 g/mol
Exact Mass433.09
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCC1(O)CCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23N3O3.HI/c17-15(18-8-7-16(20)5-1-6-16)19-12-3-4-13-14(11-12)22-10-2-9-21-13;/h3-4,11,20H,1-2,5-10H2,(H3,17,18,19);1H
InChIKeyFNFUMBLZHGVFSI-UHFFFAOYSA-N
XLogP2.50
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111801714
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111813717
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine
CID 111807732
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine
CID 120973503
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
CID 111816518
2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111816702
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
2-[4-(diethylamino)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111060028
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816086
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine
CID 120672029

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide (CID 120913769) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide is I.N/C(=N\CCC1(O)CCC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide?
The InChIKey is FNFUMBLZHGVFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.HI/c17-15(18-8-7-16(20)5-1-6-16)19-12-3-4-13-14(11-12)22-10-2-9-21-13;/h3-4,11,20H,1-2,5-10H2,(H3,17,18,19);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide has a molecular weight of 433.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 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-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 120913769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).