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

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

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Related Compounds

4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide
CID 52704785
3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione
CID 55410867
N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 55572615
3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione
CID 51224438
N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
CID 24558135
3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione
CID 17463125
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55402431
N-[3-[1-[(2-ethylpyrazol-3-yl)methylamino]ethyl]phenyl]acetamide
CID 115761611
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide
CID 55345889
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 7506606
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
CID 46606539

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).