methyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate

C30H37ClN2O3 — CID 166629680

IUPACmethyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate
SMILESCOC(=O)c1c(CCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cccc1OC
InChIInChI=1S/C30H37ClN2O3/c1-35-27-16-11-13-21(28(27)30(34)36-2)12-7-5-3-4-6-10-19-32-29-23-14-8-9-15-25(23)33-26-20-22(31)17-18-24(26)29/h11,13,16-18,20H,3-10,12,14-15,19H2,1-2H3,(H,32,33)
InChIKeyBVWLKHFEAAHNIO-UHFFFAOYSA-N
MW509.09 g/mol
LogP7.56
Rot. Bonds12

About methyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate

methyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate (PubChem CID 166629680) has the molecular formula C30H37ClN2O3 and a molecular weight of 509.09 g/mol. Its IUPAC name is methyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate
PubChem CID166629680
Molecular FormulaC30H37ClN2O3
Molecular Weight509.09 g/mol
Exact Mass508.25
IUPAC Namemethyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate
SMILESCOC(=O)c1c(CCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cccc1OC
InChIInChI=1S/C30H37ClN2O3/c1-35-27-16-11-13-21(28(27)30(34)36-2)12-7-5-3-4-6-10-19-32-29-23-14-8-9-15-25(23)33-26-20-22(31)17-18-24(26)29/h11,13,16-18,20H,3-10,12,14-15,19H2,1-2H3,(H,32,33)
InChIKeyBVWLKHFEAAHNIO-UHFFFAOYSA-N
XLogP7.56
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.09
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate?
The IUPAC name of methyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate (CID 166629680) is methyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate.
What is the SMILES notation for methyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate?
The canonical SMILES for methyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate is COC(=O)c1c(CCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cccc1OC.
What is the InChIKey of methyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate?
The InChIKey is BVWLKHFEAAHNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN2O3/c1-35-27-16-11-13-21(28(27)30(34)36-2)12-7-5-3-4-6-10-19-32-29-23-14-8-9-15-25(23)33-26-20-22(31)17-18-24(26)29/h11,13,16-18,20H,3-10,12,14-15,19H2,1-2H3,(H,32,33).
What are the key properties of methyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate?
methyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate has a molecular weight of 509.09 g/mol, XLogP of 7.56, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate is sourced from PubChem (CID 166629680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).