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

C23H22ClN5O4 — CID 3076553

IUPACN-[2-(4-chlorophenoxy)-1-phenylethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NC(COc2ccc(Cl)cc2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C23H22ClN5O4/c1-27-21-20(22(31)28(2)23(27)32)29(14-25-21)12-19(30)26-18(15-6-4-3-5-7-15)13-33-17-10-8-16(24)9-11-17/h3-11,14,18H,12-13H2,1-2H3,(H,26,30)
InChIKeySDQJZHQOISDLET-UHFFFAOYSA-N
MW467.91 g/mol
LogP2.02
Rot. Bonds7

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

N-[2-(4-chlorophenoxy)-1-phenylethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 3076553) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)-1-phenylethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)-1-phenylethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID3076553
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC NameN-[2-(4-chlorophenoxy)-1-phenylethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NC(COc2ccc(Cl)cc2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C23H22ClN5O4/c1-27-21-20(22(31)28(2)23(27)32)29(14-25-21)12-19(30)26-18(15-6-4-3-5-7-15)13-33-17-10-8-16(24)9-11-17/h3-11,14,18H,12-13H2,1-2H3,(H,26,30)
InChIKeySDQJZHQOISDLET-UHFFFAOYSA-N
XLogP2.02
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)-1-phenylethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenoxy)-1-phenylethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 3076553) is N-[2-(4-chlorophenoxy)-1-phenylethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)-1-phenylethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)-1-phenylethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)NC(COc2ccc(Cl)cc2)c2ccccc2)n(C)c1=O.
What is the InChIKey of N-[2-(4-chlorophenoxy)-1-phenylethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is SDQJZHQOISDLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-27-21-20(22(31)28(2)23(27)32)29(14-25-21)12-19(30)26-18(15-6-4-3-5-7-15)13-33-17-10-8-16(24)9-11-17/h3-11,14,18H,12-13H2,1-2H3,(H,26,30).
What are the key properties of N-[2-(4-chlorophenoxy)-1-phenylethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[2-(4-chlorophenoxy)-1-phenylethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 467.91 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)-1-phenylethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 3076553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).