N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

C24H32N6O3 — CID 55953546

IUPACN-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCN(Cc1ccccc1CNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)C1CCCCC1
InChIInChI=1S/C24H32N6O3/c1-27(19-11-5-4-6-12-19)14-18-10-8-7-9-17(18)13-25-20(31)15-30-23(32)21-22(26-16-28(21)2)29(3)24(30)33/h7-10,16,19H,4-6,11-15H2,1-3H3,(H,25,31)
InChIKeyKJGMVFNYNDHQRZ-UHFFFAOYSA-N
MW452.56 g/mol
LogP1.51
Rot. Bonds7

About N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (PubChem CID 55953546) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.

Molecular Properties

Compound NameN-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
PubChem CID55953546
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC NameN-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCN(Cc1ccccc1CNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)C1CCCCC1
InChIInChI=1S/C24H32N6O3/c1-27(19-11-5-4-6-12-19)14-18-10-8-7-9-17(18)13-25-20(31)15-30-23(32)21-22(26-16-28(21)2)29(3)24(30)33/h7-10,16,19H,4-6,11-15H2,1-3H3,(H,25,31)
InChIKeyKJGMVFNYNDHQRZ-UHFFFAOYSA-N
XLogP1.51
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide with MolForge

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Related Compounds

N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 55953291
N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 55894420
N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 52702703
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 55576879
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38294658
N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 30746776
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 55840190
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
CID 17412450
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide
CID 55919558
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119550051
N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride
CID 119494937
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 51153692

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The IUPAC name of N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (CID 55953546) is N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.
What is the SMILES notation for N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The canonical SMILES for N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is CN(Cc1ccccc1CNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)C1CCCCC1.
What is the InChIKey of N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The InChIKey is KJGMVFNYNDHQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-27(19-11-5-4-6-12-19)14-18-10-8-7-9-17(18)13-25-20(31)15-30-23(32)21-22(26-16-28(21)2)29(3)24(30)33/h7-10,16,19H,4-6,11-15H2,1-3H3,(H,25,31).
What are the key properties of N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide has a molecular weight of 452.56 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is sourced from PubChem (CID 55953546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).