N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide

C29H26ClN5O4 — CID 139517188

IUPACN-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide
SMILESCCn1c(COc2cccc(C(=O)NCc3ccccc3)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C29H26ClN5O4/c1-2-34-24(18-39-23-10-6-9-21(15-23)27(36)31-16-19-7-4-3-5-8-19)32-26-25(34)28(37)33-29(38)35(26)17-20-11-13-22(30)14-12-20/h3-15H,2,16-18H2,1H3,(H,31,36)(H,33,37,38)
InChIKeySNOURKATQKOBEP-UHFFFAOYSA-N
MW544.01 g/mol
LogP4.12
Rot. Bonds9

About N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide

N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide (PubChem CID 139517188) has the molecular formula C29H26ClN5O4 and a molecular weight of 544.01 g/mol. Its IUPAC name is N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide.

Molecular Properties

Compound NameN-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide
PubChem CID139517188
Molecular FormulaC29H26ClN5O4
Molecular Weight544.01 g/mol
Exact Mass543.17
IUPAC NameN-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide
SMILESCCn1c(COc2cccc(C(=O)NCc3ccccc3)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C29H26ClN5O4/c1-2-34-24(18-39-23-10-6-9-21(15-23)27(36)31-16-19-7-4-3-5-8-19)32-26-25(34)28(37)33-29(38)35(26)17-20-11-13-22(30)14-12-20/h3-15H,2,16-18H2,1H3,(H,31,36)(H,33,37,38)
InChIKeySNOURKATQKOBEP-UHFFFAOYSA-N
XLogP4.12
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.01
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide with MolForge

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Related Compounds

2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid
CID 147018447
1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid
CID 139517172
2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 139517164
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
1-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-2-(phenoxymethyl)benzimidazole-5-carboxamide
CID 134127046
N-benzyl-3-[(4-cyanophenyl)methoxy]benzamide
CID 7492266
N-(2-amino-2-oxoethyl)-3-[(1-ethylbenzimidazol-2-yl)methoxy]benzamide
CID 167909677
N-benzyl-2-[(3-ethoxybenzoyl)amino]benzamide
CID 4957453
1-[(4-chlorophenyl)methyl]-N-[(3-ethoxyphenyl)methyl]indazole-6-carboxamide
CID 53034345
N-[(3-methylphenyl)methyl]-3-phenylmethoxybenzamide
CID 50875108
N-[(4-chlorophenyl)methyl]-3-(difluoromethoxy)benzamide
CID 2092118
2-N-benzyl-4-N-[(4-chlorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 109085399

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide?
The IUPAC name of N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide (CID 139517188) is N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide.
What is the SMILES notation for N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide?
The canonical SMILES for N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide is CCn1c(COc2cccc(C(=O)NCc3ccccc3)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide?
The InChIKey is SNOURKATQKOBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O4/c1-2-34-24(18-39-23-10-6-9-21(15-23)27(36)31-16-19-7-4-3-5-8-19)32-26-25(34)28(37)33-29(38)35(26)17-20-11-13-22(30)14-12-20/h3-15H,2,16-18H2,1H3,(H,31,36)(H,33,37,38).
What are the key properties of N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide?
N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide has a molecular weight of 544.01 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide is sourced from PubChem (CID 139517188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).