1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione

C24H27N5O3 — CID 78826528

IUPAC1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione
SMILESCOc1ccc(N(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)Cc2ccccc2)cc1
InChIInChI=1S/C24H27N5O3/c1-26-17-25-22-21(26)23(30)29(24(31)27(22)2)15-7-14-28(16-18-8-5-4-6-9-18)19-10-12-20(32-3)13-11-19/h4-6,8-13,17H,7,14-16H2,1-3H3
InChIKeyZCNPANVDBMMSHJ-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.54
Rot. Bonds8

About 1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione

1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 78826528) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID78826528
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione
SMILESCOc1ccc(N(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)Cc2ccccc2)cc1
InChIInChI=1S/C24H27N5O3/c1-26-17-25-22-21(26)23(30)29(24(31)27(22)2)15-7-14-28(16-18-8-5-4-6-9-18)19-10-12-20(32-3)13-11-19/h4-6,8-13,17H,7,14-16H2,1-3H3
InChIKeyZCNPANVDBMMSHJ-UHFFFAOYSA-N
XLogP2.54
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione
CID 86911040
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939
3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione
CID 84603199
1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione
CID 78821497
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 154174612
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
CID 17412450
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 55369675
(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride
CID 110174096
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate
CID 7828526
1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione
CID 86911669
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione (CID 78826528) is 1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione is COc1ccc(N(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)Cc2ccccc2)cc1.
What is the InChIKey of 1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is ZCNPANVDBMMSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-26-17-25-22-21(26)23(30)29(24(31)27(22)2)15-7-14-28(16-18-8-5-4-6-9-18)19-10-12-20(32-3)13-11-19/h4-6,8-13,17H,7,14-16H2,1-3H3.
What are the key properties of 1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione?
1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 433.51 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 78826528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).