1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide

C22H27ClIN5O3 — CID 111846404

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C22H26ClN5O3.HI/c1-24-22(25-13-16-2-7-19-20(12-16)31-15-30-19)26-14-21(29)28-10-8-27(9-11-28)18-5-3-17(23)4-6-18;/h2-7,12H,8-11,13-15H2,1H3,(H2,24,25,26);1H
InChIKeyUHJBGOJBQBXNAY-UHFFFAOYSA-N
MW571.85 g/mol
LogP2.70
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide (PubChem CID 111846404) has the molecular formula C22H27ClIN5O3 and a molecular weight of 571.85 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide
PubChem CID111846404
Molecular FormulaC22H27ClIN5O3
Molecular Weight571.85 g/mol
Exact Mass571.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C22H26ClN5O3.HI/c1-24-22(25-13-16-2-7-19-20(12-16)31-15-30-19)26-14-21(29)28-10-8-27(9-11-28)18-5-3-17(23)4-6-18;/h2-7,12H,8-11,13-15H2,1H3,(H2,24,25,26);1H
InChIKeyUHJBGOJBQBXNAY-UHFFFAOYSA-N
XLogP2.70
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.85
LogP ≤ 52.70
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

N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111243126
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217477
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111845326
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloroprop-2-enyl)-2-methylguanidine;hydroiodide
CID 119141160
1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methylguanidine
CID 111581101
1-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine
CID 111846397
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-benzylacetamide;hydroiodide
CID 111845784
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523960
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-chloro-4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111380016

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide (CID 111846404) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide?
The InChIKey is UHJBGOJBQBXNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3.HI/c1-24-22(25-13-16-2-7-19-20(12-16)31-15-30-19)26-14-21(29)28-10-8-27(9-11-28)18-5-3-17(23)4-6-18;/h2-7,12H,8-11,13-15H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide has a molecular weight of 571.85 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111846404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).