1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

C17H23ClIN5O3 — CID 119141938

IUPAC1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)NCC(O)c1cnn(C)c1.I
InChIInChI=1S/C17H22ClN5O3.HI/c1-19-17(21-9-14(24)12-8-22-23(2)10-12)20-7-11-5-13(18)16-15(6-11)25-3-4-26-16;/h5-6,8,10,14,24H,3-4,7,9H2,1-2H3,(H2,19,20,21);1H
InChIKeyZHGAIKONMHDARB-UHFFFAOYSA-N
MW507.76 g/mol
LogP1.86
Rot. Bonds5

About 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 119141938) has the molecular formula C17H23ClIN5O3 and a molecular weight of 507.76 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID119141938
Molecular FormulaC17H23ClIN5O3
Molecular Weight507.76 g/mol
Exact Mass507.05
IUPAC Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)NCC(O)c1cnn(C)c1.I
InChIInChI=1S/C17H22ClN5O3.HI/c1-19-17(21-9-14(24)12-8-22-23(2)10-12)20-7-11-5-13(18)16-15(6-11)25-3-4-26-16;/h5-6,8,10,14,24H,3-4,7,9H2,1-2H3,(H2,19,20,21);1H
InChIKeyZHGAIKONMHDARB-UHFFFAOYSA-N
XLogP1.86
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.76
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141942
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931484
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245032
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952613
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 119141956
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013954
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674913
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990362
1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119142006
1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 119141995
1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141958
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine
CID 110918695

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 119141938) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)NCC(O)c1cnn(C)c1.I.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZHGAIKONMHDARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3.HI/c1-19-17(21-9-14(24)12-8-22-23(2)10-12)20-7-11-5-13(18)16-15(6-11)25-3-4-26-16;/h5-6,8,10,14,24H,3-4,7,9H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 507.76 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119141938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).