N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide

C27H37NO3 — CID 3319250

About N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide

N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide (PubChem CID 3319250) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
• PubChem CID: 3319250
• Molecular Formula: C27H37NO3
• Molecular Weight: 423.60 g/mol
• Exact Mass: 423.28
• IUPAC Name: N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
• SMILES: COc1cc(C=CC(=O)Nc2c(C(C)C)cccc2C(C)C)ccc1OCCC(C)C
• InChI: InChI=1S/C27H37NO3/c1-18(2)15-16-31-24-13-11-21(17-25(24)30-7)12-14-26(29)28-27-22(19(3)4)9-8-10-23(27)20(5)6/h8-14,17-20H,15-16H2,1-7H3,(H,28,29)
• InChIKey: LOFDBNQJRDHMPX-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.60
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?

The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide (CID 3319250) is N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?

The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide is COc1cc(C=CC(=O)Nc2c(C(C)C)cccc2C(C)C)ccc1OCCC(C)C.

What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?

The InChIKey is LOFDBNQJRDHMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-18(2)15-16-31-24-13-11-21(17-25(24)30-7)12-14-26(29)28-27-22(19(3)4)9-8-10-23(27)20(5)6/h8-14,17-20H,15-16H2,1-7H3,(H,28,29).

What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?

N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide has a molecular weight of 423.60 g/mol, XLogP of 7.02, 10 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-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 3319250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).