N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide

C20H24N6O4 — CID 55532137

IUPACN-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
SMILESCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1)c(=O)n2C
InChIInChI=1S/C20H24N6O4/c1-20(2,3)18(29)23-13-8-6-7-12(9-13)22-14(27)10-26-17(28)15-16(21-11-24(15)4)25(5)19(26)30/h6-9,11H,10H2,1-5H3,(H,22,27)(H,23,29)
InChIKeyAACMVKFESQHXEY-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.06
Rot. Bonds4

About N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide

N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide (PubChem CID 55532137) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
PubChem CID55532137
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC NameN-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
SMILESCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1)c(=O)n2C
InChIInChI=1S/C20H24N6O4/c1-20(2,3)18(29)23-13-8-6-7-12(9-13)22-14(27)10-26-17(28)15-16(21-11-24(15)4)25(5)19(26)30/h6-9,11H,10H2,1-5H3,(H,22,27)(H,23,29)
InChIKeyAACMVKFESQHXEY-UHFFFAOYSA-N
XLogP1.06
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316
N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 51266113
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylphenyl)acetamide
CID 26727406
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 55804680
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 26242408
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide
CID 55958739
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 26696603
N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 55708502
N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 55894420
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide (CID 55532137) is N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide is Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1)c(=O)n2C.
What is the InChIKey of N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide?
The InChIKey is AACMVKFESQHXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-20(2,3)18(29)23-13-8-6-7-12(9-13)22-14(27)10-26-17(28)15-16(21-11-24(15)4)25(5)19(26)30/h6-9,11H,10H2,1-5H3,(H,22,27)(H,23,29).
What are the key properties of N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide?
N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide has a molecular weight of 412.45 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 55532137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).