N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide

C18H19N5O3 — CID 5379357

IUPACN-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIInChI=1S/C18H19N5O3/c1-11(24)19-13-7-5-6-12(10-13)8-9-14-20-16-15(21(14)2)17(25)23(4)18(26)22(16)3/h5-10H,1-4H3,(H,19,24)/b9-8+
InChIKeyHUNBZXAQRALIFF-CMDGGOBGSA-N
MW353.38 g/mol
LogP1.10
Rot. Bonds3

About N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide

N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide (PubChem CID 5379357) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide
PubChem CID5379357
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC NameN-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIInChI=1S/C18H19N5O3/c1-11(24)19-13-7-5-6-12(10-13)8-9-14-20-16-15(21(14)2)17(25)23(4)18(26)22(16)3/h5-10H,1-4H3,(H,19,24)/b9-8+
InChIKeyHUNBZXAQRALIFF-CMDGGOBGSA-N
XLogP1.10
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 16229
Fenethylline
CID 19527
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CID 102710
8-Phenyltheophylline
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HC-030031
CID 1150897
Etc-159
CID 86280523
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
1,3-Dipropyl-8-(2-amino-4-chlorophenyl)xanthine
CID 92411
1,3-Diethyl-8-phenylxanthine
CID 1328

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide?
The IUPAC name of N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide (CID 5379357) is N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide?
The canonical SMILES for N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide is CC(=O)Nc1cccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1.
What is the InChIKey of N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide?
The InChIKey is HUNBZXAQRALIFF-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-11(24)19-13-7-5-6-12(10-13)8-9-14-20-16-15(21(14)2)17(25)23(4)18(26)22(16)3/h5-10H,1-4H3,(H,19,24)/b9-8+.
What are the key properties of N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide?
N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide has a molecular weight of 353.38 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]acetamide is sourced from PubChem (CID 5379357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).