4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine

C27H33Br2N3O2 — CID 20553499

IUPAC4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine
SMILESBrc1c(OCCN2CCCCC2)ccc2cc3ccc(OCCN4CCCCC4)c(Br)c3nc12
InChIInChI=1S/C27H33Br2N3O2/c28-24-22(33-17-15-31-11-3-1-4-12-31)9-7-20-19-21-8-10-23(25(29)27(21)30-26(20)24)34-18-16-32-13-5-2-6-14-32/h7-10,19H,1-6,11-18H2
InChIKeyOWNCLLXTTBDKRF-UHFFFAOYSA-N
MW591.39 g/mol
LogP6.64
Rot. Bonds8

About 4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine

4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine (PubChem CID 20553499) has the molecular formula C27H33Br2N3O2 and a molecular weight of 591.39 g/mol. Its IUPAC name is 4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine.

Molecular Properties

Compound Name4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine
PubChem CID20553499
Molecular FormulaC27H33Br2N3O2
Molecular Weight591.39 g/mol
Exact Mass589.09
IUPAC Name4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine
SMILESBrc1c(OCCN2CCCCC2)ccc2cc3ccc(OCCN4CCCCC4)c(Br)c3nc12
InChIInChI=1S/C27H33Br2N3O2/c28-24-22(33-17-15-31-11-3-1-4-12-31)9-7-20-19-21-8-10-23(25(29)27(21)30-26(20)24)34-18-16-32-13-5-2-6-14-32/h7-10,19H,1-6,11-18H2
InChIKeyOWNCLLXTTBDKRF-UHFFFAOYSA-N
XLogP6.64
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.39
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4,5-dichloro-3,6-bis(2-pyrrolidin-1-ylethoxy)acridine
CID 20553485
1-[2-(1-bromonaphthalen-2-yl)oxyethyl]piperidine
CID 63529278
3,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)-4H-acridine
CID 70449102
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
trifluoro-[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 63676415
1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320
[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methanamine
CID 60878304
(1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 78938265
(1R)-1-[5-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 78937362
3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 63736374
5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 22682611

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine?
The IUPAC name of 4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine (CID 20553499) is 4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine.
What is the SMILES notation for 4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine?
The canonical SMILES for 4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine is Brc1c(OCCN2CCCCC2)ccc2cc3ccc(OCCN4CCCCC4)c(Br)c3nc12.
What is the InChIKey of 4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine?
The InChIKey is OWNCLLXTTBDKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Br2N3O2/c28-24-22(33-17-15-31-11-3-1-4-12-31)9-7-20-19-21-8-10-23(25(29)27(21)30-26(20)24)34-18-16-32-13-5-2-6-14-32/h7-10,19H,1-6,11-18H2.
What are the key properties of 4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine?
4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine has a molecular weight of 591.39 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine is sourced from PubChem (CID 20553499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).