3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide

C15H23ClN4 — CID 63089228

IUPAC3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCN(CC(C)C)CC2)c(Cl)c1
InChIInChI=1S/C15H23ClN4/c1-11(2)10-19-5-7-20(8-6-19)14-4-3-12(15(17)18)9-13(14)16/h3-4,9,11H,5-8,10H2,1-2H3,(H3,17,18)
InChIKeyPTVOFDSOPWHUBQ-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.40
Rot. Bonds4

About 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide

3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide (PubChem CID 63089228) has the molecular formula C15H23ClN4 and a molecular weight of 294.83 g/mol. Its IUPAC name is 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
PubChem CID63089228
Molecular FormulaC15H23ClN4
Molecular Weight294.83 g/mol
Exact Mass294.16
IUPAC Name3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCN(CC(C)C)CC2)c(Cl)c1
InChIInChI=1S/C15H23ClN4/c1-11(2)10-19-5-7-20(8-6-19)14-4-3-12(15(17)18)9-13(14)16/h3-4,9,11H,5-8,10H2,1-2H3,(H3,17,18)
InChIKeyPTVOFDSOPWHUBQ-UHFFFAOYSA-N
XLogP2.40
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(azocan-1-yl)-3-chlorobenzenecarboximidamide
CID 63088884
3-chloro-4-(4-ethylpiperidin-1-yl)benzenecarboximidamide
CID 63088065
2-[4-(2-methylpropyl)piperazin-1-yl]pyridine-4-carboximidamide
CID 55116927
3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide
CID 63088218
3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarboximidamide
CID 63087893
3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide
CID 106669767
(1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
CID 78940987
2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
CID 81278860
4-methoxy-2-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
CID 81299546
3-chloro-4-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarboximidamide
CID 82696027
3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 63609196
1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine
CID 81151197

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide (CID 63089228) is 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCN(CC(C)C)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide?
The InChIKey is PTVOFDSOPWHUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4/c1-11(2)10-19-5-7-20(8-6-19)14-4-3-12(15(17)18)9-13(14)16/h3-4,9,11H,5-8,10H2,1-2H3,(H3,17,18).
What are the key properties of 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide?
3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide has a molecular weight of 294.83 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 63089228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).