N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide

C23H25N7O3 — CID 178183266

IUPACN-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide
SMILESCn1c(=O)c2c(nc(NNCCNC(=O)c3ccccc3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C23H25N7O3/c1-28-19-18(21(32)29(2)23(28)33)30(15-16-9-5-3-6-10-16)22(26-19)27-25-14-13-24-20(31)17-11-7-4-8-12-17/h3-12,25H,13-15H2,1-2H3,(H,24,31)(H,26,27)
InChIKeyWPRAPSRQBNFIOZ-UHFFFAOYSA-N
MW447.50 g/mol
LogP0.83
Rot. Bonds8

About N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide

N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide (PubChem CID 178183266) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide
PubChem CID178183266
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC NameN-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide
SMILESCn1c(=O)c2c(nc(NNCCNC(=O)c3ccccc3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C23H25N7O3/c1-28-19-18(21(32)29(2)23(28)33)30(15-16-9-5-3-6-10-16)22(26-19)27-25-14-13-24-20(31)17-11-7-4-8-12-17/h3-12,25H,13-15H2,1-2H3,(H,24,31)(H,26,27)
InChIKeyWPRAPSRQBNFIOZ-UHFFFAOYSA-N
XLogP0.83
TPSA114.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide
CID 15643349
(2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid
CID 7005332
7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136911299
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate
CID 2729715
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 5037021
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione
CID 988150

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide?
The IUPAC name of N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide (CID 178183266) is N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide.
What is the SMILES notation for N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide?
The canonical SMILES for N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide is Cn1c(=O)c2c(nc(NNCCNC(=O)c3ccccc3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide?
The InChIKey is WPRAPSRQBNFIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-28-19-18(21(32)29(2)23(28)33)30(15-16-9-5-3-6-10-16)22(26-19)27-25-14-13-24-20(31)17-11-7-4-8-12-17/h3-12,25H,13-15H2,1-2H3,(H,24,31)(H,26,27).
What are the key properties of N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide?
N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide has a molecular weight of 447.50 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 178183266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).