6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine

C26H31ClN4 — CID 162665698

IUPAC6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine
SMILESCN1CCN(CCCCNc2cc(/C=C/c3ccccc3)nc3ccc(Cl)cc23)CC1
InChIInChI=1S/C26H31ClN4/c1-30-15-17-31(18-16-30)14-6-5-13-28-26-20-23(11-9-21-7-3-2-4-8-21)29-25-12-10-22(27)19-24(25)26/h2-4,7-12,19-20H,5-6,13-18H2,1H3,(H,28,29)/b11-9+
InChIKeyPPAWNVJPBVIPRQ-PKNBQFBNSA-N
MW435.02 g/mol
LogP5.50
Rot. Bonds8

About 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine

6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine (PubChem CID 162665698) has the molecular formula C26H31ClN4 and a molecular weight of 435.02 g/mol. Its IUPAC name is 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine
PubChem CID162665698
Molecular FormulaC26H31ClN4
Molecular Weight435.02 g/mol
Exact Mass434.22
IUPAC Name6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine
SMILESCN1CCN(CCCCNc2cc(/C=C/c3ccccc3)nc3ccc(Cl)cc23)CC1
InChIInChI=1S/C26H31ClN4/c1-30-15-17-31(18-16-30)14-6-5-13-28-26-20-23(11-9-21-7-3-2-4-8-21)29-25-12-10-22(27)19-24(25)26/h2-4,7-12,19-20H,5-6,13-18H2,1H3,(H,28,29)/b11-9+
InChIKeyPPAWNVJPBVIPRQ-PKNBQFBNSA-N
XLogP5.50
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.02
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine?
The IUPAC name of 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine (CID 162665698) is 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine.
What is the SMILES notation for 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine?
The canonical SMILES for 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine is CN1CCN(CCCCNc2cc(/C=C/c3ccccc3)nc3ccc(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine?
The InChIKey is PPAWNVJPBVIPRQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H31ClN4/c1-30-15-17-31(18-16-30)14-6-5-13-28-26-20-23(11-9-21-7-3-2-4-8-21)29-25-12-10-22(27)19-24(25)26/h2-4,7-12,19-20H,5-6,13-18H2,1H3,(H,28,29)/b11-9+.
What are the key properties of 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine?
6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine has a molecular weight of 435.02 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine is sourced from PubChem (CID 162665698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).