N-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide

C25H28ClN3O — CID 73349008

IUPACN-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide
SMILESCN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1
InChIInChI=1S/C25H28ClN3O/c1-29(17-18-8-3-2-4-9-18)15-7-14-27-25(30)19-12-13-23-21(16-19)24(26)20-10-5-6-11-22(20)28-23/h2-4,8-9,12-13,16H,5-7,10-11,14-15,17H2,1H3,(H,27,30)
InChIKeyZCALMLVWZSQGGR-UHFFFAOYSA-N
MW421.97 g/mol
LogP5.02
Rot. Bonds7

About N-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide

N-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide (PubChem CID 73349008) has the molecular formula C25H28ClN3O and a molecular weight of 421.97 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide
PubChem CID73349008
Molecular FormulaC25H28ClN3O
Molecular Weight421.97 g/mol
Exact Mass421.19
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide
SMILESCN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1
InChIInChI=1S/C25H28ClN3O/c1-29(17-18-8-3-2-4-9-18)15-7-14-27-25(30)19-12-13-23-21(16-19)24(26)20-10-5-6-11-22(20)28-23/h2-4,8-9,12-13,16H,5-7,10-11,14-15,17H2,1H3,(H,27,30)
InChIKeyZCALMLVWZSQGGR-UHFFFAOYSA-N
XLogP5.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide (CID 73349008) is N-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide is CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide?
The InChIKey is ZCALMLVWZSQGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O/c1-29(17-18-8-3-2-4-9-18)15-7-14-27-25(30)19-12-13-23-21(16-19)24(26)20-10-5-6-11-22(20)28-23/h2-4,8-9,12-13,16H,5-7,10-11,14-15,17H2,1H3,(H,27,30).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide?
N-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide has a molecular weight of 421.97 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide is sourced from PubChem (CID 73349008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).