6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine

C22H27ClN4O — CID 44531431

IUPAC6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCN3CCNCC3)c2c1
InChIInChI=1S/C22H27ClN4O/c1-28-17-5-7-20-19(15-17)22(18-6-4-16(23)14-21(18)26-20)25-8-2-3-11-27-12-9-24-10-13-27/h4-7,14-15,24H,2-3,8-13H2,1H3,(H,25,26)
InChIKeyYKRJIEXHLZXXFO-UHFFFAOYSA-N
MW398.94 g/mol
LogP4.15
Rot. Bonds7

About 6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine

6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine (PubChem CID 44531431) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine.

Molecular Properties

Compound Name6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine
PubChem CID44531431
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCN3CCNCC3)c2c1
InChIInChI=1S/C22H27ClN4O/c1-28-17-5-7-20-19(15-17)22(18-6-4-16(23)14-21(18)26-20)25-8-2-3-11-27-12-9-24-10-13-27/h4-7,14-15,24H,2-3,8-13H2,1H3,(H,25,26)
InChIKeyYKRJIEXHLZXXFO-UHFFFAOYSA-N
XLogP4.15
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine
CID 158996243
N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine
CID 511167
6-chloro-2-methoxy-N-octylacridin-9-amine
CID 44537218
N-butyl-6-chloro-2-methoxyacridin-9-amine;ethane
CID 166169543
N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine
CID 154727097
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylbutane-1,4-diamine
CID 22709
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylhexane-1,6-diamine
CID 15329153
6-chloro-N-[3-[4-[1-[3-[4-[1-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]-2-methoxyacridin-9-amine
CID 10748934
3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol
CID 90671328
N-(6-chloro-2-methoxyacridin-9-yl)-N'-methoxy-N'-methylethane-1,2-diamine
CID 170597932
N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine
CID 71471685
N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide
CID 11513031

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine?
The IUPAC name of 6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine (CID 44531431) is 6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine.
What is the SMILES notation for 6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine?
The canonical SMILES for 6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine is COc1ccc2nc3cc(Cl)ccc3c(NCCCCN3CCNCC3)c2c1.
What is the InChIKey of 6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine?
The InChIKey is YKRJIEXHLZXXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-28-17-5-7-20-19(15-17)22(18-6-4-16(23)14-21(18)26-20)25-8-2-3-11-27-12-9-24-10-13-27/h4-7,14-15,24H,2-3,8-13H2,1H3,(H,25,26).
What are the key properties of 6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine?
6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine has a molecular weight of 398.94 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine is sourced from PubChem (CID 44531431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).