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

C36H39N3O6 — CID 139770120

IUPACN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1cc(OCCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)Cc1cccc2c(=O)c3cccc(C)c3[nH]c12
InChIInChI=1S/C36H39N3O6/c1-23-9-6-11-27-34(23)38-35-25(10-7-12-28(35)36(27)41)20-33(40)37-29-15-14-26(21-31(29)43-4)45-18-8-17-39(2)22-24-13-16-30(42-3)32(19-24)44-5/h6-7,9-16,19,21H,8,17-18,20,22H2,1-5H3,(H,37,40)(H,38,41)
InChIKeyZVKLOVRVPKOOJB-UHFFFAOYSA-N
MW609.72 g/mol
LogP6.10
Rot. Bonds13

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

N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide (PubChem CID 139770120) has the molecular formula C36H39N3O6 and a molecular weight of 609.72 g/mol. Its IUPAC name is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide
PubChem CID139770120
Molecular FormulaC36H39N3O6
Molecular Weight609.72 g/mol
Exact Mass609.28
IUPAC NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1cc(OCCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)Cc1cccc2c(=O)c3cccc(C)c3[nH]c12
InChIInChI=1S/C36H39N3O6/c1-23-9-6-11-27-34(23)38-35-25(10-7-12-28(35)36(27)41)20-33(40)37-29-15-14-26(21-31(29)43-4)45-18-8-17-39(2)22-24-13-16-30(42-3)32(19-24)44-5/h6-7,9-16,19,21H,8,17-18,20,22H2,1-5H3,(H,37,40)(H,38,41)
InChIKeyZVKLOVRVPKOOJB-UHFFFAOYSA-N
XLogP6.10
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
CID 139770157
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770089
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]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770115
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide
CID 139770148
N-(2,4-dimethoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]acetamide
CID 8798696
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 10392830
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-naphthalen-1-ylacetamide
CID 16555072
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propoxy]-2-methylphenyl]-9-oxo-10H-acridine-4-carboxamide
CID 67692141
2-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 9058226

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide?
The IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide (CID 139770120) is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide.
What is the SMILES notation for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide?
The canonical SMILES for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide is COc1cc(OCCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)Cc1cccc2c(=O)c3cccc(C)c3[nH]c12.
What is the InChIKey of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide?
The InChIKey is ZVKLOVRVPKOOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O6/c1-23-9-6-11-27-34(23)38-35-25(10-7-12-28(35)36(27)41)20-33(40)37-29-15-14-26(21-31(29)43-4)45-18-8-17-39(2)22-24-13-16-30(42-3)32(19-24)44-5/h6-7,9-16,19,21H,8,17-18,20,22H2,1-5H3,(H,37,40)(H,38,41).
What are the key properties of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide?
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide has a molecular weight of 609.72 g/mol, XLogP of 6.10, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide is sourced from PubChem (CID 139770120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).