N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide

C35H37N3O6 — CID 139770076

IUPACN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1ccc(CN(C)CCOc2ccc(NC(=O)Cc3cccc4c(=O)c5cccc(OC)c5[nH]c34)c(C)c2)cc1OC
InChIInChI=1S/C35H37N3O6/c1-22-18-25(44-17-16-38(2)21-23-12-15-29(41-3)31(19-23)43-5)13-14-28(22)36-32(39)20-24-8-6-9-26-33(24)37-34-27(35(26)40)10-7-11-30(34)42-4/h6-15,18-19H,16-17,20-21H2,1-5H3,(H,36,39)(H,37,40)
InChIKeyCVRHGAOQCRATKT-UHFFFAOYSA-N
MW595.70 g/mol
LogP5.71
Rot. Bonds12

About N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide

N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide (PubChem CID 139770076) has the molecular formula C35H37N3O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
PubChem CID139770076
Molecular FormulaC35H37N3O6
Molecular Weight595.70 g/mol
Exact Mass595.27
IUPAC NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1ccc(CN(C)CCOc2ccc(NC(=O)Cc3cccc4c(=O)c5cccc(OC)c5[nH]c34)c(C)c2)cc1OC
InChIInChI=1S/C35H37N3O6/c1-22-18-25(44-17-16-38(2)21-23-12-15-29(41-3)31(19-23)43-5)13-14-28(22)36-32(39)20-24-8-6-9-26-33(24)37-34-27(35(26)40)10-7-11-30(34)42-4/h6-15,18-19H,16-17,20-21H2,1-5H3,(H,36,39)(H,37,40)
InChIKeyCVRHGAOQCRATKT-UHFFFAOYSA-N
XLogP5.71
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 55.71
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

Elacridar
CID 119373
Elacridar Hydrochloride
CID 170320
2-benzamido-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
CID 15511439
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-methylbenzoyl)amino]benzamide
CID 22004473
9,10-Dihydro-4-methoxy-N-(4-phenoxybutyl)acridin-9-one
CID 42631252
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
CID 9984748
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-4-oxo-2-phenyl-1H-quinoline-8-carboxamide
CID 9985346
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-methyl-9-oxo-10H-acridine-4-carboxamide
CID 10007709
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide
CID 10008159
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
CID 10008455
N-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 10030388
5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 10030800

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide?
The IUPAC name of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide (CID 139770076) is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide.
What is the SMILES notation for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide?
The canonical SMILES for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide is COc1ccc(CN(C)CCOc2ccc(NC(=O)Cc3cccc4c(=O)c5cccc(OC)c5[nH]c34)c(C)c2)cc1OC.
What is the InChIKey of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide?
The InChIKey is CVRHGAOQCRATKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O6/c1-22-18-25(44-17-16-38(2)21-23-12-15-29(41-3)31(19-23)43-5)13-14-28(22)36-32(39)20-24-8-6-9-26-33(24)37-34-27(35(26)40)10-7-11-30(34)42-4/h6-15,18-19H,16-17,20-21H2,1-5H3,(H,36,39)(H,37,40).
What are the key properties of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide?
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide has a molecular weight of 595.70 g/mol, XLogP of 5.71, 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]-2-methylphenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide is sourced from PubChem (CID 139770076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).