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

C19H23N5O5 — CID 1150890

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C19H23N5O5/c1-22-17-16(18(26)23(2)19(22)27)24(11-21-17)10-15(25)20-8-7-12-5-6-13(28-3)14(9-12)29-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,25)
InChIKeyIFIAPTKSZFNHGW-UHFFFAOYSA-N
MW401.42 g/mol
LogP-0.19
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 1150890) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID1150890
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C19H23N5O5/c1-22-17-16(18(26)23(2)19(22)27)24(11-21-17)10-15(25)20-8-7-12-5-6-13(28-3)14(9-12)29-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,25)
InChIKeyIFIAPTKSZFNHGW-UHFFFAOYSA-N
XLogP-0.19
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 1150890) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is COc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is IFIAPTKSZFNHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5/c1-22-17-16(18(26)23(2)19(22)27)24(11-21-17)10-15(25)20-8-7-12-5-6-13(28-3)14(9-12)29-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 401.42 g/mol, XLogP of -0.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 1150890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).