4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide

C23H32ClN5O — CID 111264309

IUPAC4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCn1ccccc1=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C23H32ClN5O/c1-3-25-23(26-11-5-7-13-28-12-6-4-8-22(28)30)29-16-14-27(15-17-29)21-18-20(24)10-9-19(21)2/h4,6,8-10,12,18H,3,5,7,11,13-17H2,1-2H3,(H,25,26)
InChIKeyLFCWDEAAAVBHHR-UHFFFAOYSA-N
MW430.00 g/mol
LogP3.38
Rot. Bonds7

About 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide

4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide (PubChem CID 111264309) has the molecular formula C23H32ClN5O and a molecular weight of 430.00 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
PubChem CID111264309
Molecular FormulaC23H32ClN5O
Molecular Weight430.00 g/mol
Exact Mass429.23
IUPAC Name4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCn1ccccc1=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C23H32ClN5O/c1-3-25-23(26-11-5-7-13-28-12-6-4-8-22(28)30)29-16-14-27(15-17-29)21-18-20(24)10-9-19(21)2/h4,6,8-10,12,18H,3,5,7,11,13-17H2,1-2H3,(H,25,26)
InChIKeyLFCWDEAAAVBHHR-UHFFFAOYSA-N
XLogP3.38
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.00
LogP ≤ 53.38
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'}

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Related Compounds

4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109450555
4-acetyl-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 110962613
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960898
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide
CID 111264177
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955415
ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164792
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234138
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111264391
N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 111168957
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide
CID 111264105
(3R)-N-ethyl-3-hydroxy-N'-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550115
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425791

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide (CID 111264309) is 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide is CCN/C(=N\CCCCn1ccccc1=O)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
The InChIKey is LFCWDEAAAVBHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O/c1-3-25-23(26-11-5-7-13-28-12-6-4-8-22(28)30)29-16-14-27(15-17-29)21-18-20(24)10-9-19(21)2/h4,6,8-10,12,18H,3,5,7,11,13-17H2,1-2H3,(H,25,26).
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide has a molecular weight of 430.00 g/mol, XLogP of 3.38, 7 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-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111264309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).