N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide

C34H35N3O5S — CID 139770148

IUPACN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1ccc(CN(C)CCOc2ccc(NC(=O)Cc3cc(SC)cc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C34H35N3O5S/c1-37(21-22-9-14-30(40-2)31(17-22)41-3)15-16-42-25-12-10-24(11-13-25)35-32(38)19-23-18-26(43-4)20-28-33(23)36-29-8-6-5-7-27(29)34(28)39/h5-14,17-18,20H,15-16,19,21H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyKVADKTVLGHHDHP-UHFFFAOYSA-N
MW597.74 g/mol
LogP6.11
Rot. Bonds12

About N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide

N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide (PubChem CID 139770148) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide
PubChem CID139770148
Molecular FormulaC34H35N3O5S
Molecular Weight597.74 g/mol
Exact Mass597.23
IUPAC NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1ccc(CN(C)CCOc2ccc(NC(=O)Cc3cc(SC)cc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C34H35N3O5S/c1-37(21-22-9-14-30(40-2)31(17-22)41-3)15-16-42-25-12-10-24(11-13-25)35-32(38)19-23-18-26(43-4)20-28-33(23)36-29-8-6-5-7-27(29)34(28)39/h5-14,17-18,20H,15-16,19,21H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyKVADKTVLGHHDHP-UHFFFAOYSA-N
XLogP6.11
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
CID 139770157
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
CID 139770125
N-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770051
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
CID 44523246
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide
CID 139770120
N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid
CID 162331024
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770115
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 9058399
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide
CID 10008159
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 27250281
N-(3,4-dimethoxyphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 9199146
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770089

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide?
The IUPAC name of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide (CID 139770148) is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide.
What is the SMILES notation for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide?
The canonical SMILES for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide is COc1ccc(CN(C)CCOc2ccc(NC(=O)Cc3cc(SC)cc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC.
What is the InChIKey of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide?
The InChIKey is KVADKTVLGHHDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5S/c1-37(21-22-9-14-30(40-2)31(17-22)41-3)15-16-42-25-12-10-24(11-13-25)35-32(38)19-23-18-26(43-4)20-28-33(23)36-29-8-6-5-7-27(29)34(28)39/h5-14,17-18,20H,15-16,19,21H2,1-4H3,(H,35,38)(H,36,39).
What are the key properties of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide?
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide has a molecular weight of 597.74 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide is sourced from PubChem (CID 139770148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).