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

C24H24ClN5O4 — CID 3076554

IUPACN-[2-(4-chlorophenoxy)-1-phenylethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESCn1c(=O)c2c(ncn2CCC(=O)NC(COc2ccc(Cl)cc2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C24H24ClN5O4/c1-28-22-21(23(32)29(2)24(28)33)30(15-26-22)13-12-20(31)27-19(16-6-4-3-5-7-16)14-34-18-10-8-17(25)9-11-18/h3-11,15,19H,12-14H2,1-2H3,(H,27,31)
InChIKeyXQVKIXRMYUPOMM-UHFFFAOYSA-N
MW481.94 g/mol
LogP2.41
Rot. Bonds8

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

N-[2-(4-chlorophenoxy)-1-phenylethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (PubChem CID 3076554) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)-1-phenylethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)-1-phenylethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
PubChem CID3076554
Molecular FormulaC24H24ClN5O4
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC NameN-[2-(4-chlorophenoxy)-1-phenylethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESCn1c(=O)c2c(ncn2CCC(=O)NC(COc2ccc(Cl)cc2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C24H24ClN5O4/c1-28-22-21(23(32)29(2)24(28)33)30(15-26-22)13-12-20(31)27-19(16-6-4-3-5-7-16)14-34-18-10-8-17(25)9-11-18/h3-11,15,19H,12-14H2,1-2H3,(H,27,31)
InChIKeyXQVKIXRMYUPOMM-UHFFFAOYSA-N
XLogP2.41
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
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

Analyze N-[2-(4-chlorophenoxy)-1-phenylethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)-1-phenylethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The IUPAC name of N-[2-(4-chlorophenoxy)-1-phenylethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (CID 3076554) is N-[2-(4-chlorophenoxy)-1-phenylethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)-1-phenylethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)-1-phenylethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is Cn1c(=O)c2c(ncn2CCC(=O)NC(COc2ccc(Cl)cc2)c2ccccc2)n(C)c1=O.
What is the InChIKey of N-[2-(4-chlorophenoxy)-1-phenylethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The InChIKey is XQVKIXRMYUPOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c1-28-22-21(23(32)29(2)24(28)33)30(15-26-22)13-12-20(31)27-19(16-6-4-3-5-7-16)14-34-18-10-8-17(25)9-11-18/h3-11,15,19H,12-14H2,1-2H3,(H,27,31).
What are the key properties of N-[2-(4-chlorophenoxy)-1-phenylethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
N-[2-(4-chlorophenoxy)-1-phenylethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide has a molecular weight of 481.94 g/mol, XLogP of 2.41, 8 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]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is sourced from PubChem (CID 3076554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).