2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide

C26H29N5O3 — CID 5132337

IUPAC2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide
SMILESCC(C)CCn1cnc2c1c(=O)n(CC(=O)N(C)c1ccccc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H29N5O3/c1-19(2)14-15-29-18-27-24-23(29)25(33)31(17-22(32)28(3)21-12-8-5-9-13-21)26(34)30(24)16-20-10-6-4-7-11-20/h4-13,18-19H,14-17H2,1-3H3
InChIKeyAPTVHNNCUJVKIR-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.12
Rot. Bonds8

About 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide

2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide (PubChem CID 5132337) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide
PubChem CID5132337
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide
SMILESCC(C)CCn1cnc2c1c(=O)n(CC(=O)N(C)c1ccccc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H29N5O3/c1-19(2)14-15-29-18-27-24-23(29)25(33)31(17-22(32)28(3)21-12-8-5-9-13-21)26(34)30(24)16-20-10-6-4-7-11-20/h4-13,18-19H,14-17H2,1-3H3
InChIKeyAPTVHNNCUJVKIR-UHFFFAOYSA-N
XLogP3.12
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]acetate
CID 5136693
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
CID 3634110
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 4001827
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-(3-methylbutyl)purine-2,6-dione
CID 3918955
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 4519645
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 5030995
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 3875371
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 4990626
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 112817918
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3578808
3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione
CID 4006942

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide (CID 5132337) is 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide is CC(C)CCn1cnc2c1c(=O)n(CC(=O)N(C)c1ccccc1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide?
The InChIKey is APTVHNNCUJVKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-19(2)14-15-29-18-27-24-23(29)25(33)31(17-22(32)28(3)21-12-8-5-9-13-21)26(34)30(24)16-20-10-6-4-7-11-20/h4-13,18-19H,14-17H2,1-3H3.
What are the key properties of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide?
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide has a molecular weight of 459.55 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 5132337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).