9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine

C25H27N5 — CID 10046371

IUPAC9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine
SMILESNc1ccc2c(Nc3ccc(CN4CCCCC4)cc3)c3ccc(N)cc3nc2c1
InChIInChI=1S/C25H27N5/c26-18-6-10-21-23(14-18)29-24-15-19(27)7-11-22(24)25(21)28-20-8-4-17(5-9-20)16-30-12-2-1-3-13-30/h4-11,14-15H,1-3,12-13,16,26-27H2,(H,28,29)
InChIKeyCTFZRVMTDLEVMN-UHFFFAOYSA-N
MW397.53 g/mol
LogP5.28
Rot. Bonds4

About 9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine

9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine (PubChem CID 10046371) has the molecular formula C25H27N5 and a molecular weight of 397.53 g/mol. Its IUPAC name is 9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine.

Molecular Properties

Compound Name9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine
PubChem CID10046371
Molecular FormulaC25H27N5
Molecular Weight397.53 g/mol
Exact Mass397.23
IUPAC Name9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine
SMILESNc1ccc2c(Nc3ccc(CN4CCCCC4)cc3)c3ccc(N)cc3nc2c1
InChIInChI=1S/C25H27N5/c26-18-6-10-21-23(14-18)29-24-15-19(27)7-11-22(24)25(21)28-20-8-4-17(5-9-20)16-30-12-2-1-3-13-30/h4-11,14-15H,1-3,12-13,16,26-27H2,(H,28,29)
InChIKeyCTFZRVMTDLEVMN-UHFFFAOYSA-N
XLogP5.28
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine?
The IUPAC name of 9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine (CID 10046371) is 9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine.
What is the SMILES notation for 9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine?
The canonical SMILES for 9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine is Nc1ccc2c(Nc3ccc(CN4CCCCC4)cc3)c3ccc(N)cc3nc2c1.
What is the InChIKey of 9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine?
The InChIKey is CTFZRVMTDLEVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5/c26-18-6-10-21-23(14-18)29-24-15-19(27)7-11-22(24)25(21)28-20-8-4-17(5-9-20)16-30-12-2-1-3-13-30/h4-11,14-15H,1-3,12-13,16,26-27H2,(H,28,29).
What are the key properties of 9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine?
9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine has a molecular weight of 397.53 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-[4-(piperidin-1-ylmethyl)phenyl]acridine-3,6,9-triamine is sourced from PubChem (CID 10046371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).