4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide

C22H36ClN5O — CID 111264177

IUPAC4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C22H36ClN5O/c1-3-24-22(25-9-4-10-26-11-7-20(29)8-12-26)28-15-13-27(14-16-28)21-17-19(23)6-5-18(21)2/h5-6,17,20,29H,3-4,7-16H2,1-2H3,(H,24,25)
InChIKeyUIAKKQRYBVOZCS-UHFFFAOYSA-N
MW422.02 g/mol
LogP2.58
Rot. Bonds6

About 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide

4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide (PubChem CID 111264177) has the molecular formula C22H36ClN5O and a molecular weight of 422.02 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide
PubChem CID111264177
Molecular FormulaC22H36ClN5O
Molecular Weight422.02 g/mol
Exact Mass421.26
IUPAC Name4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C22H36ClN5O/c1-3-24-22(25-9-4-10-26-11-7-20(29)8-12-26)28-15-13-27(14-16-28)21-17-19(23)6-5-18(21)2/h5-6,17,20,29H,3-4,7-16H2,1-2H3,(H,24,25)
InChIKeyUIAKKQRYBVOZCS-UHFFFAOYSA-N
XLogP2.58
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.02
LogP ≤ 52.58
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 111264309
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111264391
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133548
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide
CID 111264105
1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111264363
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111264206
4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109451249
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
CID 111363367
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111264281
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 111264121
4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111264361

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide (CID 111264177) is 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide is CCN/C(=N\CCCN1CCC(O)CC1)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide?
The InChIKey is UIAKKQRYBVOZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN5O/c1-3-24-22(25-9-4-10-26-11-7-20(29)8-12-26)28-15-13-27(14-16-28)21-17-19(23)6-5-18(21)2/h5-6,17,20,29H,3-4,7-16H2,1-2H3,(H,24,25).
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide?
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 422.02 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111264177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).