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

C17H18ClN5O3 — CID 27646584

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)NCCc1ccc(Cl)cc1)c(=O)n2C
InChIInChI=1S/C17H18ClN5O3/c1-21-10-20-15-14(21)16(25)23(17(26)22(15)2)9-13(24)19-8-7-11-3-5-12(18)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,19,24)
InChIKeyYOZWZPQNXLGMKU-UHFFFAOYSA-N
MW375.82 g/mol
LogP0.45
Rot. Bonds5

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

N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (PubChem CID 27646584) has the molecular formula C17H18ClN5O3 and a molecular weight of 375.82 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
PubChem CID27646584
Molecular FormulaC17H18ClN5O3
Molecular Weight375.82 g/mol
Exact Mass375.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)NCCc1ccc(Cl)cc1)c(=O)n2C
InChIInChI=1S/C17H18ClN5O3/c1-21-10-20-15-14(21)16(25)23(17(26)22(15)2)9-13(24)19-8-7-11-3-5-12(18)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,19,24)
InChIKeyYOZWZPQNXLGMKU-UHFFFAOYSA-N
XLogP0.45
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride
CID 119494937
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 51153692
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 4014759
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 55840190
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)acetamide
CID 17493812
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperazin-1-ylethyl)acetamide
CID 119444940
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 55576879
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
CID 55660023
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38294658
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
CID 17412450
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 119525371
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(4-morpholin-4-ylbutyl)acetamide
CID 55848555

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (CID 27646584) is N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is Cn1cnc2c1c(=O)n(CC(=O)NCCc1ccc(Cl)cc1)c(=O)n2C.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The InChIKey is YOZWZPQNXLGMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3/c1-21-10-20-15-14(21)16(25)23(17(26)22(15)2)9-13(24)19-8-7-11-3-5-12(18)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,19,24).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide has a molecular weight of 375.82 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is sourced from PubChem (CID 27646584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).