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

C24H24ClN5O4 — CID 3076555

IUPACN-[2-(4-chlorophenoxy)-1-phenylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCC(Oc1ccc(Cl)cc1)C(NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C24H24ClN5O4/c1-15(34-18-11-9-17(25)10-12-18)20(16-7-5-4-6-8-16)27-19(31)13-30-14-26-22-21(30)23(32)29(3)24(33)28(22)2/h4-12,14-15,20H,13H2,1-3H3,(H,27,31)
InChIKeyFWSKJUIKJGUHRC-UHFFFAOYSA-N
MW481.94 g/mol
LogP2.41
Rot. Bonds7

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

N-[2-(4-chlorophenoxy)-1-phenylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 3076555) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)-1-phenylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)-1-phenylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID3076555
Molecular FormulaC24H24ClN5O4
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC NameN-[2-(4-chlorophenoxy)-1-phenylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCC(Oc1ccc(Cl)cc1)C(NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C24H24ClN5O4/c1-15(34-18-11-9-17(25)10-12-18)20(16-7-5-4-6-8-16)27-19(31)13-30-14-26-22-21(30)23(32)29(3)24(33)28(22)2/h4-12,14-15,20H,13H2,1-3H3,(H,27,31)
InChIKeyFWSKJUIKJGUHRC-UHFFFAOYSA-N
XLogP2.41
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 52.41
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-phenylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenoxy)-1-phenylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 3076555) is N-[2-(4-chlorophenoxy)-1-phenylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)-1-phenylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)-1-phenylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is CC(Oc1ccc(Cl)cc1)C(NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)-1-phenylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is FWSKJUIKJGUHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c1-15(34-18-11-9-17(25)10-12-18)20(16-7-5-4-6-8-16)27-19(31)13-30-14-26-22-21(30)23(32)29(3)24(33)28(22)2/h4-12,14-15,20H,13H2,1-3H3,(H,27,31).
What are the key properties of N-[2-(4-chlorophenoxy)-1-phenylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[2-(4-chlorophenoxy)-1-phenylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 481.94 g/mol, XLogP of 2.41, 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-phenylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 3076555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).