1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride

C33H40ClN3O3 — CID 22449652

IUPAC1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride
SMILESCC(C)(C)n1c(=O)c2ccccc2n(CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O.Cl
InChIInChI=1S/C33H39N3O3.ClH/c1-33(2,3)36-31(37)28-17-10-11-18-29(28)35(32(36)38)22-12-21-34-23-19-27(20-24-34)39-30(25-13-6-4-7-14-25)26-15-8-5-9-16-26;/h4-11,13-18,27,30H,12,19-24H2,1-3H3;1H
InChIKeyPBROREFRLHWAHB-UHFFFAOYSA-N
MW562.15 g/mol
LogP6.00
Rot. Bonds8

About 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride

1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride (PubChem CID 22449652) has the molecular formula C33H40ClN3O3 and a molecular weight of 562.15 g/mol. Its IUPAC name is 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride
PubChem CID22449652
Molecular FormulaC33H40ClN3O3
Molecular Weight562.15 g/mol
Exact Mass561.28
IUPAC Name1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride
SMILESCC(C)(C)n1c(=O)c2ccccc2n(CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O.Cl
InChIInChI=1S/C33H39N3O3.ClH/c1-33(2,3)36-31(37)28-17-10-11-18-29(28)35(32(36)38)22-12-21-34-23-19-27(20-24-34)39-30(25-13-6-4-7-14-25)26-15-8-5-9-16-26;/h4-11,13-18,27,30H,12,19-24H2,1-3H3;1H
InChIKeyPBROREFRLHWAHB-UHFFFAOYSA-N
XLogP6.00
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.15
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride?
The IUPAC name of 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride (CID 22449652) is 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride.
What is the SMILES notation for 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride?
The canonical SMILES for 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride is CC(C)(C)n1c(=O)c2ccccc2n(CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O.Cl.
What is the InChIKey of 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride?
The InChIKey is PBROREFRLHWAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3.ClH/c1-33(2,3)36-31(37)28-17-10-11-18-29(28)35(32(36)38)22-12-21-34-23-19-27(20-24-34)39-30(25-13-6-4-7-14-25)26-15-8-5-9-16-26;/h4-11,13-18,27,30H,12,19-24H2,1-3H3;1H.
What are the key properties of 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride?
1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride has a molecular weight of 562.15 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride is sourced from PubChem (CID 22449652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).