7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione

C21H27N5O2 — CID 110175758

IUPAC7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESC/C=C/CN(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)Cc1ccccc1
InChIInChI=1S/C21H27N5O2/c1-4-5-12-25(15-17-10-7-6-8-11-17)13-9-14-26-16-22-19-18(26)20(27)24(3)21(28)23(19)2/h4-8,10-11,16H,9,12-15H2,1-3H3/b5-4+
InChIKeyZOWXSXDBQCMUCM-SNAWJCMRSA-N
MW381.48 g/mol
LogP1.90
Rot. Bonds8

About 7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione

7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110175758) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID110175758
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESC/C=C/CN(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)Cc1ccccc1
InChIInChI=1S/C21H27N5O2/c1-4-5-12-25(15-17-10-7-6-8-11-17)13-9-14-26-16-22-19-18(26)20(27)24(3)21(28)23(19)2/h4-8,10-11,16H,9,12-15H2,1-3H3/b5-4+
InChIKeyZOWXSXDBQCMUCM-SNAWJCMRSA-N
XLogP1.90
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110176363
7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175748
7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175976
7-[3-[benzyl(prop-2-enyl)amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 110175756
benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium
CID 110175962
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 41221076
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 5395996
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 18678290
1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione
CID 110176704

Frequently Asked Questions

What is the IUPAC name of 7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione (CID 110175758) is 7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione is C/C=C/CN(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)Cc1ccccc1.
What is the InChIKey of 7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZOWXSXDBQCMUCM-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-4-5-12-25(15-17-10-7-6-8-11-17)13-9-14-26-16-22-19-18(26)20(27)24(3)21(28)23(19)2/h4-8,10-11,16H,9,12-15H2,1-3H3/b5-4+.
What are the key properties of 7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 381.48 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110175758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).