1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione

C28H30N4O2 — CID 13488383

IUPAC1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C28H30N4O2/c33-27-24-14-7-8-15-25(24)32(28(34)29-27)17-9-16-30-18-20-31(21-19-30)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,29,33,34)
InChIKeyBDFKXJZAHQJWBV-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.49
Rot. Bonds7

About 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione

1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione (PubChem CID 13488383) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione
PubChem CID13488383
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C28H30N4O2/c33-27-24-14-7-8-15-25(24)32(28(34)29-27)17-9-16-30-18-20-31(21-19-30)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,29,33,34)
InChIKeyBDFKXJZAHQJWBV-UHFFFAOYSA-N
XLogP3.49
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione?
The IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione (CID 13488383) is 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione is O=c1[nH]c(=O)n(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc12.
What is the InChIKey of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione?
The InChIKey is BDFKXJZAHQJWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c33-27-24-14-7-8-15-25(24)32(28(34)29-27)17-9-16-30-18-20-31(21-19-30)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,29,33,34).
What are the key properties of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione?
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione has a molecular weight of 454.57 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione is sourced from PubChem (CID 13488383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).