7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine

C22H24ClN5O2 — CID 52946121

IUPAC7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine
SMILESO=[N+]([O-])c1ccccc1N1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C22H24ClN5O2/c23-17-6-7-18-19(8-10-25-20(18)16-17)24-9-3-11-26-12-14-27(15-13-26)21-4-1-2-5-22(21)28(29)30/h1-2,4-8,10,16H,3,9,11-15H2,(H,24,25)
InChIKeyZISQXFRQGSYGQN-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.42
Rot. Bonds7

About 7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine

7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine (PubChem CID 52946121) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine
PubChem CID52946121
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine
SMILESO=[N+]([O-])c1ccccc1N1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C22H24ClN5O2/c23-17-6-7-18-19(8-10-25-20(18)16-17)24-9-3-11-26-12-14-27(15-13-26)21-4-1-2-5-22(21)28(29)30/h1-2,4-8,10,16H,3,9,11-15H2,(H,24,25)
InChIKeyZISQXFRQGSYGQN-UHFFFAOYSA-N
XLogP4.42
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine (CID 52946121) is 7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine is O=[N+]([O-])c1ccccc1N1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine?
The InChIKey is ZISQXFRQGSYGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c23-17-6-7-18-19(8-10-25-20(18)16-17)24-9-3-11-26-12-14-27(15-13-26)21-4-1-2-5-22(21)28(29)30/h1-2,4-8,10,16H,3,9,11-15H2,(H,24,25).
What are the key properties of 7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine?
7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine has a molecular weight of 425.92 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 52946121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).