7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine

C25H39N5 — CID 177002867

IUPAC7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine
SMILESCCCC/C=N/c1cc2ccc(CCCN3CCN(C(C)(C)C)CC3)cc2nc1N
InChIInChI=1S/C25H39N5/c1-5-6-7-12-27-23-19-21-11-10-20(18-22(21)28-24(23)26)9-8-13-29-14-16-30(17-15-29)25(2,3)4/h10-12,18-19H,5-9,13-17H2,1-4H3,(H2,26,28)/b27-12+
InChIKeyPFZOKROMSPBNLU-KKMKTNMSSA-N
MW409.62 g/mol
LogP5.06
Rot. Bonds8

About 7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine

7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine (PubChem CID 177002867) has the molecular formula C25H39N5 and a molecular weight of 409.62 g/mol. Its IUPAC name is 7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine.

Molecular Properties

Compound Name7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine
PubChem CID177002867
Molecular FormulaC25H39N5
Molecular Weight409.62 g/mol
Exact Mass409.32
IUPAC Name7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine
SMILESCCCC/C=N/c1cc2ccc(CCCN3CCN(C(C)(C)C)CC3)cc2nc1N
InChIInChI=1S/C25H39N5/c1-5-6-7-12-27-23-19-21-11-10-20(18-22(21)28-24(23)26)9-8-13-29-14-16-30(17-15-29)25(2,3)4/h10-12,18-19H,5-9,13-17H2,1-4H3,(H2,26,28)/b27-12+
InChIKeyPFZOKROMSPBNLU-KKMKTNMSSA-N
XLogP5.06
TPSA57.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine?
The IUPAC name of 7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine (CID 177002867) is 7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine.
What is the SMILES notation for 7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine?
The canonical SMILES for 7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine is CCCC/C=N/c1cc2ccc(CCCN3CCN(C(C)(C)C)CC3)cc2nc1N.
What is the InChIKey of 7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine?
The InChIKey is PFZOKROMSPBNLU-KKMKTNMSSA-N. The full InChI is InChI=1S/C25H39N5/c1-5-6-7-12-27-23-19-21-11-10-20(18-22(21)28-24(23)26)9-8-13-29-14-16-30(17-15-29)25(2,3)4/h10-12,18-19H,5-9,13-17H2,1-4H3,(H2,26,28)/b27-12+.
What are the key properties of 7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine?
7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine has a molecular weight of 409.62 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine is sourced from PubChem (CID 177002867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).