(E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide

C27H36N2O — CID 99998222

About (E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide (PubChem CID 99998222) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
• PubChem CID: 99998222
• Molecular Formula: C27H36N2O
• Molecular Weight: 404.60 g/mol
• Exact Mass: 404.28
• IUPAC Name: (E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
• SMILES: CC1CCN(c2ccc([C@H](C)NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc2)CC1
• InChI: InChI=1S/C27H36N2O/c1-20-16-18-29(19-17-20)25-13-9-23(10-14-25)21(2)28-26(30)15-8-22-6-11-24(12-7-22)27(3,4)5/h6-15,20-21H,16-19H2,1-5H3,(H,28,30)/b15-8+/t21-/m0/s1
• InChIKey: ZPDPRALEJKCQHH-OMKLEDIQSA-N
• XLogP: 6.11
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.60
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide (CID 99998222) is (E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide is CC1CCN(c2ccc([C@H](C)NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc2)CC1.

What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?

The InChIKey is ZPDPRALEJKCQHH-OMKLEDIQSA-N. The full InChI is InChI=1S/C27H36N2O/c1-20-16-18-29(19-17-20)25-13-9-23(10-14-25)21(2)28-26(30)15-8-22-6-11-24(12-7-22)27(3,4)5/h6-15,20-21H,16-19H2,1-5H3,(H,28,30)/b15-8+/t21-/m0/s1.

What are the key properties of (E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?

(E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide has a molecular weight of 404.60 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 99998222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).