N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide

C23H30ClN5O5 — CID 59405518

IUPACN-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide
SMILESCCCCCn1c(=O)n(CCCCOc2ccc(NC(C)=O)cc2OC)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H30ClN5O5/c1-4-5-6-11-28-20-19(26-22(24)27-20)21(31)29(23(28)32)12-7-8-13-34-17-10-9-16(25-15(2)30)14-18(17)33-3/h9-10,14H,4-8,11-13H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyMJJQVTVKQBXVPT-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.56
Rot. Bonds12

About N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide

N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide (PubChem CID 59405518) has the molecular formula C23H30ClN5O5 and a molecular weight of 491.98 g/mol. Its IUPAC name is N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide
PubChem CID59405518
Molecular FormulaC23H30ClN5O5
Molecular Weight491.98 g/mol
Exact Mass491.19
IUPAC NameN-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide
SMILESCCCCCn1c(=O)n(CCCCOc2ccc(NC(C)=O)cc2OC)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H30ClN5O5/c1-4-5-6-11-28-20-19(26-22(24)27-20)21(31)29(23(28)32)12-7-8-13-34-17-10-9-16(25-15(2)30)14-18(17)33-3/h9-10,14H,4-8,11-13H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyMJJQVTVKQBXVPT-UHFFFAOYSA-N
XLogP3.56
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione
CID 143405389
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
CID 68516999
N-[3-methoxy-4-[2-(octylamino)ethoxy]phenyl]acetamide
CID 70368312
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate
CID 59405128
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
CID 59395706
3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione
CID 68516895
3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate
CID 59405495
N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide
CID 59405193
2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione
CID 59405245
1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59405329
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide
CID 91355722
N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3593814

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide?
The IUPAC name of N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide (CID 59405518) is N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide?
The canonical SMILES for N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide is CCCCCn1c(=O)n(CCCCOc2ccc(NC(C)=O)cc2OC)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide?
The InChIKey is MJJQVTVKQBXVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O5/c1-4-5-6-11-28-20-19(26-22(24)27-20)21(31)29(23(28)32)12-7-8-13-34-17-10-9-16(25-15(2)30)14-18(17)33-3/h9-10,14H,4-8,11-13H2,1-3H3,(H,25,30)(H,26,27).
What are the key properties of N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide?
N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide has a molecular weight of 491.98 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide is sourced from PubChem (CID 59405518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).