(2Z,4E)-2-[[(E)-but-1-enyl]amino]-N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-4-methylhexa-2,4-dienamide

C28H41N3O2 — CID 143736411

About (2Z,4E)-2-[[(E)-but-1-enyl]amino]-N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-4-methylhexa-2,4-dienamide

(2Z,4E)-2-[[(E)-but-1-enyl]amino]-N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-4-methylhexa-2,4-dienamide (PubChem CID 143736411) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is (2Z,4E)-2-[[(E)-but-1-enyl]amino]-N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-4-methylhexa-2,4-dienamide.

Molecular Properties

• Compound Name: (2Z,4E)-2-[[(E)-but-1-enyl]amino]-N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-4-methylhexa-2,4-dienamide
• PubChem CID: 143736411
• Molecular Formula: C28H41N3O2
• Molecular Weight: 451.66 g/mol
• Exact Mass: 451.32
• IUPAC Name: (2Z,4E)-2-[[(E)-but-1-enyl]amino]-N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-4-methylhexa-2,4-dienamide
• SMILES: C/C=C(C)/C=C(\N/C=C/CC)C(=O)NCC1CCN(Cc2cccc3c2OC(C)(C)C3)CC1
• InChI: InChI=1S/C28H41N3O2/c1-6-8-14-29-25(17-21(3)7-2)27(32)30-19-22-12-15-31(16-13-22)20-24-11-9-10-23-18-28(4,5)33-26(23)24/h7-11,14,17,22,29H,6,12-13,15-16,18-20H2,1-5H3,(H,30,32)/b14-8+,21-7+,25-17-
• InChIKey: YRCPIGFGEQANQU-MGZORRBISA-N
• XLogP: 5.09
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.66
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-[[(E)-but-1-enyl]amino]-N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-4-methylhexa-2,4-dienamide?

The IUPAC name of (2Z,4E)-2-[[(E)-but-1-enyl]amino]-N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-4-methylhexa-2,4-dienamide (CID 143736411) is (2Z,4E)-2-[[(E)-but-1-enyl]amino]-N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-4-methylhexa-2,4-dienamide.

What is the SMILES notation for (2Z,4E)-2-[[(E)-but-1-enyl]amino]-N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-4-methylhexa-2,4-dienamide?

The canonical SMILES for (2Z,4E)-2-[[(E)-but-1-enyl]amino]-N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-4-methylhexa-2,4-dienamide is C/C=C(C)/C=C(\N/C=C/CC)C(=O)NCC1CCN(Cc2cccc3c2OC(C)(C)C3)CC1.

What is the InChIKey of (2Z,4E)-2-[[(E)-but-1-enyl]amino]-N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-4-methylhexa-2,4-dienamide?

The InChIKey is YRCPIGFGEQANQU-MGZORRBISA-N. The full InChI is InChI=1S/C28H41N3O2/c1-6-8-14-29-25(17-21(3)7-2)27(32)30-19-22-12-15-31(16-13-22)20-24-11-9-10-23-18-28(4,5)33-26(23)24/h7-11,14,17,22,29H,6,12-13,15-16,18-20H2,1-5H3,(H,30,32)/b14-8+,21-7+,25-17-.

What are the key properties of (2Z,4E)-2-[[(E)-but-1-enyl]amino]-N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-4-methylhexa-2,4-dienamide?

(2Z,4E)-2-[[(E)-but-1-enyl]amino]-N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-4-methylhexa-2,4-dienamide has a molecular weight of 451.66 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-2-[[(E)-but-1-enyl]amino]-N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-4-methylhexa-2,4-dienamide is sourced from PubChem (CID 143736411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).