N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

C19H23N5O5 — CID 55580459

IUPACN-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCOc1ccc(C(C)NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c(OC)c1
InChIInChI=1S/C19H23N5O5/c1-11(13-7-6-12(28-4)8-14(13)29-5)21-15(25)9-24-18(26)16-17(20-10-22(16)2)23(3)19(24)27/h6-8,10-11H,9H2,1-5H3,(H,21,25)
InChIKeyTZMDMNLZLBVELK-UHFFFAOYSA-N
MW401.42 g/mol
LogP0.33
Rot. Bonds6

About N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (PubChem CID 55580459) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
PubChem CID55580459
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC NameN-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCOc1ccc(C(C)NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c(OC)c1
InChIInChI=1S/C19H23N5O5/c1-11(13-7-6-12(28-4)8-14(13)29-5)21-15(25)9-24-18(26)16-17(20-10-22(16)2)23(3)19(24)27/h6-8,10-11H,9H2,1-5H3,(H,21,25)
InChIKeyTZMDMNLZLBVELK-UHFFFAOYSA-N
XLogP0.33
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 55369675
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 18161005
(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
CID 119369953
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(2S)-1-hydroxybutan-2-yl]acetamide
CID 167977296
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 134053822
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 25352496
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 26242408
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 4163313
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(prop-2-ynylamino)acetamide
CID 79286643
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79285372
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349752

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (CID 55580459) is N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.
What is the SMILES notation for N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The canonical SMILES for N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is COc1ccc(C(C)NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c(OC)c1.
What is the InChIKey of N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The InChIKey is TZMDMNLZLBVELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5/c1-11(13-7-6-12(28-4)8-14(13)29-5)21-15(25)9-24-18(26)16-17(20-10-22(16)2)23(3)19(24)27/h6-8,10-11H,9H2,1-5H3,(H,21,25).
What are the key properties of N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide has a molecular weight of 401.42 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is sourced from PubChem (CID 55580459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).