4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

C19H32ClIN6 — CID 111071067

IUPAC4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCN1CCCN(CC/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)CC1.I
InChIInChI=1S/C19H31ClN6.HI/c1-23-8-2-9-24(12-11-23)10-7-22-19(21)26-15-13-25(14-16-26)18-5-3-17(20)4-6-18;/h3-6H,2,7-16H2,1H3,(H2,21,22);1H
InChIKeyLKQIUZQXKYTTBP-UHFFFAOYSA-N
MW506.86 g/mol
LogP2.03
Rot. Bonds4

About 4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111071067) has the molecular formula C19H32ClIN6 and a molecular weight of 506.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111071067
Molecular FormulaC19H32ClIN6
Molecular Weight506.86 g/mol
Exact Mass506.14
IUPAC Name4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCN1CCCN(CC/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)CC1.I
InChIInChI=1S/C19H31ClN6.HI/c1-23-8-2-9-24(12-11-23)10-7-22-19(21)26-15-13-25(14-16-26)18-5-3-17(20)4-6-18;/h3-6H,2,7-16H2,1H3,(H2,21,22);1H
InChIKeyLKQIUZQXKYTTBP-UHFFFAOYSA-N
XLogP2.03
TPSA51.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.86
LogP ≤ 52.03
H-Bond Donors ≤ 51
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

4-(4-chlorophenyl)-N'-[2-(4-ethylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111057235
4-(4-chlorophenyl)-N'-(2-thiomorpholin-4-ylethyl)piperazine-1-carboximidamide
CID 119146625
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931
N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111071081
4-(4-chlorophenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111067213
N'-[2-(4-ethylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111057246
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111030905
4-(4-chlorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111046626
N'-but-3-ynyl-4-(4-chlorophenyl)piperazine-1-carboximidamide
CID 119147787
4-(4-chlorophenyl)-N'-(2-hydroxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111025315
4-(4-chlorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111023124
4-(4-chlorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111066916

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111071067) is 4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is CN1CCCN(CC/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)CC1.I.
What is the InChIKey of 4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is LKQIUZQXKYTTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN6.HI/c1-23-8-2-9-24(12-11-23)10-7-22-19(21)26-15-13-25(14-16-26)18-5-3-17(20)4-6-18;/h3-6H,2,7-16H2,1H3,(H2,21,22);1H.
What are the key properties of 4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 506.86 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111071067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).