7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione

C30H34N4O3 — CID 22449621

IUPAC7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione
SMILESNc1ccc2c(=O)[nH]c(=O)n(CCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C30H34N4O3/c31-24-13-14-26-27(21-24)34(30(36)32-29(26)35)18-8-7-17-33-19-15-25(16-20-33)37-28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-14,21,25,28H,7-8,15-20,31H2,(H,32,35,36)
InChIKeyHLFOCJIMPTWUBR-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.32
Rot. Bonds9

About 7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione

7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione (PubChem CID 22449621) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione
PubChem CID22449621
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione
SMILESNc1ccc2c(=O)[nH]c(=O)n(CCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C30H34N4O3/c31-24-13-14-26-27(21-24)34(30(36)32-29(26)35)18-8-7-17-33-19-15-25(16-20-33)37-28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-14,21,25,28H,7-8,15-20,31H2,(H,32,35,36)
InChIKeyHLFOCJIMPTWUBR-UHFFFAOYSA-N
XLogP4.32
TPSA93.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione with MolForge

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Related Compounds

3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid
CID 22449885
N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide
CID 70153837
3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione
CID 22449877
3-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 13105612
methyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride
CID 22449834
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393
5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one
CID 139981398
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 13488383
1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride
CID 22449652
5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride
CID 70155027
5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride
CID 70155297

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione?
The IUPAC name of 7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione (CID 22449621) is 7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione.
What is the SMILES notation for 7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione?
The canonical SMILES for 7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione is Nc1ccc2c(=O)[nH]c(=O)n(CCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)c2c1.
What is the InChIKey of 7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione?
The InChIKey is HLFOCJIMPTWUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c31-24-13-14-26-27(21-24)34(30(36)32-29(26)35)18-8-7-17-33-19-15-25(16-20-33)37-28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-14,21,25,28H,7-8,15-20,31H2,(H,32,35,36).
What are the key properties of 7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione?
7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione has a molecular weight of 498.63 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione is sourced from PubChem (CID 22449621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).