N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide

C36H43ClN4O — CID 73350528

IUPACN-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide
SMILESCc1cccc(Nc2ccccc2C(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIInChI=1S/C36H43ClN4O/c1-25-14-13-19-31(26(25)2)40-33-18-10-8-16-30(33)36(42)39-23-12-6-4-3-5-11-22-38-35-28-15-7-9-17-32(28)41-34-24-27(37)20-21-29(34)35/h8,10,13-14,16,18-21,24,40H,3-7,9,11-12,15,17,22-23H2,1-2H3,(H,38,41)(H,39,42)
InChIKeyFDKHDUKBGKXSDO-UHFFFAOYSA-N
MW583.22 g/mol
LogP9.31
Rot. Bonds13

About N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide

N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide (PubChem CID 73350528) has the molecular formula C36H43ClN4O and a molecular weight of 583.22 g/mol. Its IUPAC name is N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide.

Molecular Properties

Compound NameN-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide
PubChem CID73350528
Molecular FormulaC36H43ClN4O
Molecular Weight583.22 g/mol
Exact Mass582.31
IUPAC NameN-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide
SMILESCc1cccc(Nc2ccccc2C(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIInChI=1S/C36H43ClN4O/c1-25-14-13-19-31(26(25)2)40-33-18-10-8-16-30(33)36(42)39-23-12-6-4-3-5-11-22-38-35-28-15-7-9-17-32(28)41-34-24-27(37)20-21-29(34)35/h8,10,13-14,16,18-21,24,40H,3-7,9,11-12,15,17,22-23H2,1-2H3,(H,38,41)(H,39,42)
InChIKeyFDKHDUKBGKXSDO-UHFFFAOYSA-N
XLogP9.31
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.22
LogP ≤ 59.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide?
The IUPAC name of N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide (CID 73350528) is N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide.
What is the SMILES notation for N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide?
The canonical SMILES for N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide is Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C.
What is the InChIKey of N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide?
The InChIKey is FDKHDUKBGKXSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClN4O/c1-25-14-13-19-31(26(25)2)40-33-18-10-8-16-30(33)36(42)39-23-12-6-4-3-5-11-22-38-35-28-15-7-9-17-32(28)41-34-24-27(37)20-21-29(34)35/h8,10,13-14,16,18-21,24,40H,3-7,9,11-12,15,17,22-23H2,1-2H3,(H,38,41)(H,39,42).
What are the key properties of N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide?
N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide has a molecular weight of 583.22 g/mol, XLogP of 9.31, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-2-(2,3-dimethylanilino)benzamide is sourced from PubChem (CID 73350528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).