7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine

C22H24ClN5O2 — CID 52950145

IUPAC7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine
SMILESCc1ccc([N+](=O)[O-])c(N2CCN(CCNc3ccnc4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C22H24ClN5O2/c1-16-2-5-21(28(29)30)22(14-16)27-12-10-26(11-13-27)9-8-25-19-6-7-24-20-15-17(23)3-4-18(19)20/h2-7,14-15H,8-13H2,1H3,(H,24,25)
InChIKeyPPQZSCGKTPKXQD-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.34
Rot. Bonds6

About 7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine

7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine (PubChem CID 52950145) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine
PubChem CID52950145
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine
SMILESCc1ccc([N+](=O)[O-])c(N2CCN(CCNc3ccnc4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C22H24ClN5O2/c1-16-2-5-21(28(29)30)22(14-16)27-12-10-26(11-13-27)9-8-25-19-6-7-24-20-15-17(23)3-4-18(19)20/h2-7,14-15H,8-13H2,1H3,(H,24,25)
InChIKeyPPQZSCGKTPKXQD-UHFFFAOYSA-N
XLogP4.34
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine (CID 52950145) is 7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine is Cc1ccc([N+](=O)[O-])c(N2CCN(CCNc3ccnc4cc(Cl)ccc34)CC2)c1.
What is the InChIKey of 7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine?
The InChIKey is PPQZSCGKTPKXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-16-2-5-21(28(29)30)22(14-16)27-12-10-26(11-13-27)9-8-25-19-6-7-24-20-15-17(23)3-4-18(19)20/h2-7,14-15H,8-13H2,1H3,(H,24,25).
What are the key properties of 7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine?
7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine has a molecular weight of 425.92 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine is sourced from PubChem (CID 52950145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).