4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide

C21H35ClIN5O — CID 111264280

IUPAC4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C21H34ClN5O.HI/c1-18-5-6-19(22)17-20(18)26-9-11-27(12-10-26)21(23-2)24-7-3-4-8-25-13-15-28-16-14-25;/h5-6,17H,3-4,7-16H2,1-2H3,(H,23,24);1H
InChIKeyDLQUCTDRHXQGTD-UHFFFAOYSA-N
MW535.90 g/mol
LogP3.08
Rot. Bonds6

About 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide

4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111264280) has the molecular formula C21H35ClIN5O and a molecular weight of 535.90 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111264280
Molecular FormulaC21H35ClIN5O
Molecular Weight535.90 g/mol
Exact Mass535.16
IUPAC Name4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C21H34ClN5O.HI/c1-18-5-6-19(22)17-20(18)26-9-11-27(12-10-26)21(23-2)24-7-3-4-8-25-13-15-28-16-14-25;/h5-6,17H,3-4,7-16H2,1-2H3,(H,23,24);1H
InChIKeyDLQUCTDRHXQGTD-UHFFFAOYSA-N
XLogP3.08
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.90
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111264281
1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111264363
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111264270
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206857
4-(5-chloro-2-methylphenyl)-N-[3-(ethylsulfonylamino)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111264321
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206858
2-[[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048081
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264168
4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide
CID 111264107
4-benzyl-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 110959679
4-(4-chloro-2-methylphenyl)-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113106058
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119131335

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide (CID 111264280) is 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCN1CCOCC1)N1CCN(c2cc(Cl)ccc2C)CC1.I.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is DLQUCTDRHXQGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O.HI/c1-18-5-6-19(22)17-20(18)26-9-11-27(12-10-26)21(23-2)24-7-3-4-8-25-13-15-28-16-14-25;/h5-6,17H,3-4,7-16H2,1-2H3,(H,23,24);1H.
What are the key properties of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide?
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 535.90 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111264280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).