N-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide

C18H21N5O3 — CID 91222350

IUPACN-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide
SMILESCCC(C)C(c1ccc(NC(C)=O)cc1)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C18H21N5O3/c1-4-9(2)13(11-5-7-12(8-6-11)19-10(3)24)15-20-14-16(21-15)22-18(26)23-17(14)25/h5-9,13H,4H2,1-3H3,(H,19,24)(H3,20,21,22,23,25,26)
InChIKeyKGMUDZJOJMOPIZ-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.08
Rot. Bonds5

About N-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide

N-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide (PubChem CID 91222350) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide
PubChem CID91222350
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide
SMILESCCC(C)C(c1ccc(NC(C)=O)cc1)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C18H21N5O3/c1-4-9(2)13(11-5-7-12(8-6-11)19-10(3)24)15-20-14-16(21-15)22-18(26)23-17(14)25/h5-9,13H,4H2,1-3H3,(H,19,24)(H3,20,21,22,23,25,26)
InChIKeyKGMUDZJOJMOPIZ-UHFFFAOYSA-N
XLogP2.08
TPSA123.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(1R)-1-amino-2-methylbutyl]phenyl]acetamide;hydrochloride
CID 171206638
N-[4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]phenyl]acetamide
CID 171268646
8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione
CID 114402810
ethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate
CID 16739694
methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate
CID 114401865
N-[4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenyl]acetamide
CID 171304592
(2S)-N-(4-acetamidophenyl)-2-methylbutanamide
CID 837961
N-[4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenyl]acetamide;dihydrochloride
CID 171304593
N-(4-butan-2-yloxyphenyl)acetamide
CID 17142081
[2-(4-acetamidoanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773183
8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione
CID 114403027
2,4,6-trioxo-1,5-dihydropteridine-7-carboxylic acid
CID 23422188

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide?
The IUPAC name of N-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide (CID 91222350) is N-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide is CCC(C)C(c1ccc(NC(C)=O)cc1)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1.
What is the InChIKey of N-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide?
The InChIKey is KGMUDZJOJMOPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-4-9(2)13(11-5-7-12(8-6-11)19-10(3)24)15-20-14-16(21-15)22-18(26)23-17(14)25/h5-9,13H,4H2,1-3H3,(H,19,24)(H3,20,21,22,23,25,26).
What are the key properties of N-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide?
N-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide has a molecular weight of 355.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide is sourced from PubChem (CID 91222350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).