N-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide

C33H33N3O2S — CID 54411710

IUPACN-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCSc1ccc(CN(C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1
InChIInChI=1S/C33H33N3O2S/c1-36(22-24-15-19-26(39-2)20-16-24)21-6-5-8-23-13-17-25(18-14-23)34-33(38)29-11-7-10-28-31(29)35-30-12-4-3-9-27(30)32(28)37/h3-4,7,9-20H,5-6,8,21-22H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyVUPAHHBPBHWWDR-UHFFFAOYSA-N
MW535.71 g/mol
LogP7.11
Rot. Bonds10

About N-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide

N-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 54411710) has the molecular formula C33H33N3O2S and a molecular weight of 535.71 g/mol. Its IUPAC name is N-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID54411710
Molecular FormulaC33H33N3O2S
Molecular Weight535.71 g/mol
Exact Mass535.23
IUPAC NameN-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCSc1ccc(CN(C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1
InChIInChI=1S/C33H33N3O2S/c1-36(22-24-15-19-26(39-2)20-16-24)21-6-5-8-23-13-17-25(18-14-23)34-33(38)29-11-7-10-28-31(29)35-30-12-4-3-9-27(30)32(28)37/h3-4,7,9-20H,5-6,8,21-22H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyVUPAHHBPBHWWDR-UHFFFAOYSA-N
XLogP7.11
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid
CID 162331024
N-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 19974646
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 10392830
N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 67692252
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
CID 44523246
N-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770051
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide
CID 139770148
N-[3-[(dimethylamino)methyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
CID 167965304
5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 19974511
N-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 42371486
N-(4-butylphenyl)-2-methylsulfanylbenzamide
CID 2228351
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 19974590

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 54411710) is N-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is CSc1ccc(CN(C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1.
What is the InChIKey of N-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is VUPAHHBPBHWWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O2S/c1-36(22-24-15-19-26(39-2)20-16-24)21-6-5-8-23-13-17-25(18-14-23)34-33(38)29-11-7-10-28-31(29)35-30-12-4-3-9-27(30)32(28)37/h3-4,7,9-20H,5-6,8,21-22H2,1-2H3,(H,34,38)(H,35,37).
What are the key properties of N-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
N-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 535.71 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 54411710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).