3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C17H23N3O2 — CID 73181223

IUPAC3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CCCCC2C(=O)N1CCCNc1ccccc1
InChIInChI=1S/C17H23N3O2/c21-16-14-9-4-5-10-15(14)19-17(22)20(16)12-6-11-18-13-7-2-1-3-8-13/h1-3,7-8,14-15,18H,4-6,9-12H2,(H,19,22)
InChIKeyJCYAOXAAOKOFIR-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.60
Rot. Bonds5

About 3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 73181223) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID73181223
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CCCCC2C(=O)N1CCCNc1ccccc1
InChIInChI=1S/C17H23N3O2/c21-16-14-9-4-5-10-15(14)19-17(22)20(16)12-6-11-18-13-7-2-1-3-8-13/h1-3,7-8,14-15,18H,4-6,9-12H2,(H,19,22)
InChIKeyJCYAOXAAOKOFIR-UHFFFAOYSA-N
XLogP2.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 73181223) is 3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CCCCC2C(=O)N1CCCNc1ccccc1.
What is the InChIKey of 3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is JCYAOXAAOKOFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c21-16-14-9-4-5-10-15(14)19-17(22)20(16)12-6-11-18-13-7-2-1-3-8-13/h1-3,7-8,14-15,18H,4-6,9-12H2,(H,19,22).
What are the key properties of 3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 301.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 73181223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).