N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide

C22H30N6O3 — CID 112818547

IUPACN-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CNC(C)c1cccc(NC(C)=O)c1)n2CC
InChIInChI=1S/C22H30N6O3/c1-5-7-11-28-20-19(21(30)26-22(28)31)27(6-2)18(25-20)13-23-14(3)16-9-8-10-17(12-16)24-15(4)29/h8-10,12,14,23H,5-7,11,13H2,1-4H3,(H,24,29)(H,26,30,31)
InChIKeyISOJKIMCHMGKQX-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.52
Rot. Bonds9

About N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide

N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide (PubChem CID 112818547) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide
PubChem CID112818547
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC NameN-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CNC(C)c1cccc(NC(C)=O)c1)n2CC
InChIInChI=1S/C22H30N6O3/c1-5-7-11-28-20-19(21(30)26-22(28)31)27(6-2)18(25-20)13-23-14(3)16-9-8-10-17(12-16)24-15(4)29/h8-10,12,14,23H,5-7,11,13H2,1-4H3,(H,24,29)(H,26,30,31)
InChIKeyISOJKIMCHMGKQX-UHFFFAOYSA-N
XLogP2.52
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide (CID 112818547) is N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CNC(C)c1cccc(NC(C)=O)c1)n2CC.
What is the InChIKey of N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide?
The InChIKey is ISOJKIMCHMGKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-5-7-11-28-20-19(21(30)26-22(28)31)27(6-2)18(25-20)13-23-14(3)16-9-8-10-17(12-16)24-15(4)29/h8-10,12,14,23H,5-7,11,13H2,1-4H3,(H,24,29)(H,26,30,31).
What are the key properties of N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide?
N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide has a molecular weight of 426.52 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide is sourced from PubChem (CID 112818547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).