N-[2,6-di(propan-2-yl)phenyl]-3-(2-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide

C27H36N2O3 — CID 139751007

About N-[2,6-di(propan-2-yl)phenyl]-3-(2-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide

N-[2,6-di(propan-2-yl)phenyl]-3-(2-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide (PubChem CID 139751007) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-(2-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide.

Molecular Properties

• Compound Name: N-[2,6-di(propan-2-yl)phenyl]-3-(2-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide
• PubChem CID: 139751007
• Molecular Formula: C27H36N2O3
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.27
• IUPAC Name: N-[2,6-di(propan-2-yl)phenyl]-3-(2-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide
• SMILES: CCC1CCc2cc(OC)ccc2N1C(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C27H36N2O3/c1-7-20-12-11-19-15-21(32-6)13-14-24(19)29(20)26(31)16-25(30)28-27-22(17(2)3)9-8-10-23(27)18(4)5/h8-10,13-15,17-18,20H,7,11-12,16H2,1-6H3,(H,28,30)
• InChIKey: KZHPRCHMSKZISW-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(2-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide?

The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(2-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide (CID 139751007) is N-[2,6-di(propan-2-yl)phenyl]-3-(2-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide.

What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-(2-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide?

The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-(2-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide is CCC1CCc2cc(OC)ccc2N1C(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C.

What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-(2-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide?

The InChIKey is KZHPRCHMSKZISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-7-20-12-11-19-15-21(32-6)13-14-24(19)29(20)26(31)16-25(30)28-27-22(17(2)3)9-8-10-23(27)18(4)5/h8-10,13-15,17-18,20H,7,11-12,16H2,1-6H3,(H,28,30).

What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-(2-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide?

N-[2,6-di(propan-2-yl)phenyl]-3-(2-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide has a molecular weight of 436.60 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-di(propan-2-yl)phenyl]-3-(2-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 139751007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).