2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

C19H26N4O2 — CID 135429226

IUPAC2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCCC(CC)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C19H26N4O2/c1-3-14(4-2)19(25)23-11-9-22(10-12-23)13-17-20-16-8-6-5-7-15(16)18(24)21-17/h5-8,14H,3-4,9-13H2,1-2H3,(H,20,21,24)
InChIKeyUMCOTBZRECDMHZ-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.00
Rot. Bonds5

About 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135429226) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135429226
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCCC(CC)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C19H26N4O2/c1-3-14(4-2)19(25)23-11-9-22(10-12-23)13-17-20-16-8-6-5-7-15(16)18(24)21-17/h5-8,14H,3-4,9-13H2,1-2H3,(H,20,21,24)
InChIKeyUMCOTBZRECDMHZ-UHFFFAOYSA-N
XLogP2.00
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135429226) is 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is CCC(CC)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is UMCOTBZRECDMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-3-14(4-2)19(25)23-11-9-22(10-12-23)13-17-20-16-8-6-5-7-15(16)18(24)21-17/h5-8,14H,3-4,9-13H2,1-2H3,(H,20,21,24).
What are the key properties of 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 342.44 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135429226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).