N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine

C20H23N4+ — CID 6990065

IUPACN-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine
SMILESC[NH+]1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1
InChIInChI=1S/C20H22N4/c1-23-12-14-24(15-13-23)17-8-6-16(7-9-17)22-20-10-11-21-19-5-3-2-4-18(19)20/h2-11H,12-15H2,1H3,(H,21,22)/p+1
InChIKeyRXXDJBWYJTWSKV-UHFFFAOYSA-O
MW319.43 g/mol
LogP2.31
Rot. Bonds3

About N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine

N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine (PubChem CID 6990065) has the molecular formula C20H23N4+ and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine
PubChem CID6990065
Molecular FormulaC20H23N4+
Molecular Weight319.43 g/mol
Exact Mass319.19
IUPAC NameN-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine
SMILESC[NH+]1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1
InChIInChI=1S/C20H22N4/c1-23-12-14-24(15-13-23)17-8-6-16(7-9-17)22-20-10-11-21-19-5-3-2-4-18(19)20/h2-11H,12-15H2,1H3,(H,21,22)/p+1
InChIKeyRXXDJBWYJTWSKV-UHFFFAOYSA-O
XLogP2.31
TPSA32.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine?
The IUPAC name of N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine (CID 6990065) is N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine is C[NH+]1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine?
The InChIKey is RXXDJBWYJTWSKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4/c1-23-12-14-24(15-13-23)17-8-6-16(7-9-17)22-20-10-11-21-19-5-3-2-4-18(19)20/h2-11H,12-15H2,1H3,(H,21,22)/p+1.
What are the key properties of N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine?
N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine has a molecular weight of 319.43 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine is sourced from PubChem (CID 6990065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).