N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide

C35H41N5O5 — CID 70153837

About N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide

N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide (PubChem CID 70153837) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide.

Molecular Properties

• Compound Name: N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide
• PubChem CID: 70153837
• Molecular Formula: C35H41N5O5
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.31
• IUPAC Name: N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide
• SMILES: NC(=O)CC(=O)NCCc1ccc2c(c1)c(=O)[nH]c(=O)n2CCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C35H41N5O5/c36-31(41)24-32(42)37-18-15-25-13-14-30-29(23-25)34(43)38-35(44)40(30)20-8-7-19-39-21-16-28(17-22-39)45-33(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-6,9-14,23,28,33H,7-8,15-22,24H2,(H2,36,41)(H,37,42)(H,38,43,44)
• InChIKey: KNDCEJZZQHRDIQ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 139.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide?

The IUPAC name of N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide (CID 70153837) is N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide.

What is the SMILES notation for N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide?

The canonical SMILES for N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide is NC(=O)CC(=O)NCCc1ccc2c(c1)c(=O)[nH]c(=O)n2CCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide?

The InChIKey is KNDCEJZZQHRDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O5/c36-31(41)24-32(42)37-18-15-25-13-14-30-29(23-25)34(43)38-35(44)40(30)20-8-7-19-39-21-16-28(17-22-39)45-33(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-6,9-14,23,28,33H,7-8,15-22,24H2,(H2,36,41)(H,37,42)(H,38,43,44).

What are the key properties of N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide?

N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide has a molecular weight of 611.74 g/mol, XLogP of 3.27, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide is sourced from PubChem (CID 70153837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).