7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine

C20H20Cl2N4 — CID 1242388

IUPAC7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine
SMILESCN1CCN(c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2Cl)CC1
InChIInChI=1S/C20H20Cl2N4/c1-25-8-10-26(11-9-25)20-5-3-15(13-17(20)22)24-18-6-7-23-19-12-14(21)2-4-16(18)19/h2-7,12-13H,8-11H2,1H3,(H,23,24)
InChIKeyMUIDVQFFIMNAMA-UHFFFAOYSA-N
MW387.31 g/mol
LogP5.04
Rot. Bonds3

About 7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine

7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine (PubChem CID 1242388) has the molecular formula C20H20Cl2N4 and a molecular weight of 387.31 g/mol. Its IUPAC name is 7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine
PubChem CID1242388
Molecular FormulaC20H20Cl2N4
Molecular Weight387.31 g/mol
Exact Mass386.11
IUPAC Name7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine
SMILESCN1CCN(c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2Cl)CC1
InChIInChI=1S/C20H20Cl2N4/c1-25-8-10-26(11-9-25)20-5-3-15(13-17(20)22)24-18-6-7-23-19-12-14(21)2-4-16(18)19/h2-7,12-13H,8-11H2,1H3,(H,23,24)
InChIKeyMUIDVQFFIMNAMA-UHFFFAOYSA-N
XLogP5.04
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.31
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine (CID 1242388) is 7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine is CN1CCN(c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2Cl)CC1.
What is the InChIKey of 7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine?
The InChIKey is MUIDVQFFIMNAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4/c1-25-8-10-26(11-9-25)20-5-3-15(13-17(20)22)24-18-6-7-23-19-12-14(21)2-4-16(18)19/h2-7,12-13H,8-11H2,1H3,(H,23,24).
What are the key properties of 7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine?
7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine has a molecular weight of 387.31 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine is sourced from PubChem (CID 1242388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).