N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C21H27IN4O3 — CID 111184767

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1COc2ccccc2O1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C21H26N4O3.HI/c1-22-21(23-14-16-15-27-19-8-4-5-9-20(19)28-16)25-12-10-24(11-13-25)17-6-2-3-7-18(17)26;/h2-9,16,26H,10-15H2,1H3,(H,22,23);1H
InChIKeyKQNKFKMYXQATSY-UHFFFAOYSA-N
MW510.38 g/mol
LogP2.55
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111184767) has the molecular formula C21H27IN4O3 and a molecular weight of 510.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111184767
Molecular FormulaC21H27IN4O3
Molecular Weight510.38 g/mol
Exact Mass510.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1COc2ccccc2O1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C21H26N4O3.HI/c1-22-21(23-14-16-15-27-19-8-4-5-9-20(19)28-16)25-12-10-24(11-13-25)17-6-2-3-7-18(17)26;/h2-9,16,26H,10-15H2,1H3,(H,22,23);1H
InChIKeyKQNKFKMYXQATSY-UHFFFAOYSA-N
XLogP2.55
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111270982
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
4-(2-hydroxyphenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 111186368
N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184981
N-[2-(dimethylamino)-2-phenylethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111185941
4-(2-hydroxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111185932
4-(2-hydroxyphenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111185858
N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184717
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propylguanidine
CID 75371551
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124711
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184436
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 42924620

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111184767) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCC1COc2ccccc2O1)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is KQNKFKMYXQATSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.HI/c1-22-21(23-14-16-15-27-19-8-4-5-9-20(19)28-16)25-12-10-24(11-13-25)17-6-2-3-7-18(17)26;/h2-9,16,26H,10-15H2,1H3,(H,22,23);1H.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 510.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111184767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).