1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

C19H23ClIN3O3 — CID 109409986

IUPAC1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCO2)NCC(CO)c1ccccc1.I
InChIInChI=1S/C19H22ClN3O3.HI/c1-21-19(23-10-15(11-24)14-5-3-2-4-6-14)22-9-13-7-16(20)18-17(8-13)25-12-26-18;/h2-8,15,24H,9-12H2,1H3,(H2,21,22,23);1H
InChIKeyDPLSONOUYZLXDQ-UHFFFAOYSA-N
MW503.77 g/mol
LogP3.13
Rot. Bonds6

About 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 109409986) has the molecular formula C19H23ClIN3O3 and a molecular weight of 503.77 g/mol. Its IUPAC name is 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
PubChem CID109409986
Molecular FormulaC19H23ClIN3O3
Molecular Weight503.77 g/mol
Exact Mass503.05
IUPAC Name1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCO2)NCC(CO)c1ccccc1.I
InChIInChI=1S/C19H22ClN3O3.HI/c1-21-19(23-10-15(11-24)14-5-3-2-4-6-14)22-9-13-7-16(20)18-17(8-13)25-12-26-18;/h2-8,15,24H,9-12H2,1H3,(H2,21,22,23);1H
InChIKeyDPLSONOUYZLXDQ-UHFFFAOYSA-N
XLogP3.13
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.77
LogP ≤ 53.13
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-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245032
1-[(3-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409179
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109409747
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-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109410028
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410102
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109409652
1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410766
1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409676
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109408702
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]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141938

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (CID 109409986) is 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is C/N=C(/NCc1cc(Cl)c2c(c1)OCO2)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is DPLSONOUYZLXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3.HI/c1-21-19(23-10-15(11-24)14-5-3-2-4-6-14)22-9-13-7-16(20)18-17(8-13)25-12-26-18;/h2-8,15,24H,9-12H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 503.77 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109409986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).