1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea

C23H35N3O2 — CID 142925414

About 1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea

1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea (PubChem CID 142925414) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea.

Molecular Properties

• Compound Name: 1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea
• PubChem CID: 142925414
• Molecular Formula: C23H35N3O2
• Molecular Weight: 385.55 g/mol
• Exact Mass: 385.27
• IUPAC Name: 1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea
• SMILES: CCCCCCNC(=O)Nc1ccc(C(=O)N2CCC[C@@H]3CCCCC32)cc1
• InChI: InChI=1S/C23H35N3O2/c1-2-3-4-7-16-24-23(28)25-20-14-12-19(13-15-20)22(27)26-17-8-10-18-9-5-6-11-21(18)26/h12-15,18,21H,2-11,16-17H2,1H3,(H2,24,25,28)/t18-,21?/m0/s1
• InChIKey: RMVJADJTKBNDGK-YMXDCFFPSA-N
• XLogP: 5.18
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.55
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea?

The IUPAC name of 1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea (CID 142925414) is 1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea.

What is the SMILES notation for 1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea?

The canonical SMILES for 1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea is CCCCCCNC(=O)Nc1ccc(C(=O)N2CCC[C@@H]3CCCCC32)cc1.

What is the InChIKey of 1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea?

The InChIKey is RMVJADJTKBNDGK-YMXDCFFPSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-2-3-4-7-16-24-23(28)25-20-14-12-19(13-15-20)22(27)26-17-8-10-18-9-5-6-11-21(18)26/h12-15,18,21H,2-11,16-17H2,1H3,(H2,24,25,28)/t18-,21?/m0/s1.

What are the key properties of 1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea?

1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea has a molecular weight of 385.55 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea is sourced from PubChem (CID 142925414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).