7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione

C21H29N5O2 — CID 110175976

IUPAC7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(C)Cc1ccccc1
InChIInChI=1S/C21H29N5O2/c1-5-25(16(2)14-17-10-7-6-8-11-17)12-9-13-26-15-22-19-18(26)20(27)24(4)21(28)23(19)3/h6-8,10-11,15-16H,5,9,12-14H2,1-4H3
InChIKeyLSVYZNNAXXEPHH-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.78
Rot. Bonds8

About 7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione

7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110175976) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID110175976
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(C)Cc1ccccc1
InChIInChI=1S/C21H29N5O2/c1-5-25(16(2)14-17-10-7-6-8-11-17)12-9-13-26-15-22-19-18(26)20(27)24(4)21(28)23(19)3/h6-8,10-11,15-16H,5,9,12-14H2,1-4H3
InChIKeyLSVYZNNAXXEPHH-UHFFFAOYSA-N
XLogP1.78
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175748
7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175758
benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium
CID 110175962
1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 71060346
7-[3-[benzyl(prop-2-enyl)amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 110175756
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide
CID 110176355
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione
CID 110174469
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-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione (CID 110175976) is 7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione is CCN(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(C)Cc1ccccc1.
What is the InChIKey of 7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is LSVYZNNAXXEPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-5-25(16(2)14-17-10-7-6-8-11-17)12-9-13-26-15-22-19-18(26)20(27)24(4)21(28)23(19)3/h6-8,10-11,15-16H,5,9,12-14H2,1-4H3.
What are the key properties of 7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione?
7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 383.50 g/mol, XLogP of 1.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110175976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).