4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide

C27H37N3O — CID 71450906

About 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide

4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide (PubChem CID 71450906) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide.

Molecular Properties

• Compound Name: 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide
• PubChem CID: 71450906
• Molecular Formula: C27H37N3O
• Molecular Weight: 419.61 g/mol
• Exact Mass: 419.29
• IUPAC Name: 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide
• SMILES: C/C=C/CN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
• InChI: InChI=1S/C27H37N3O/c1-5-8-19-28-20-18-26(22(4)21-28)30(24-12-10-9-11-13-24)25-16-14-23(15-17-25)27(31)29(6-2)7-3/h5,8-17,22,26H,6-7,18-21H2,1-4H3/b8-5+/t22-,26+/m0/s1
• InChIKey: XHUJQXLCJLMOGR-OEUYHZQVSA-N
• XLogP: 5.59
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide?

The IUPAC name of 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide (CID 71450906) is 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide.

What is the SMILES notation for 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide?

The canonical SMILES for 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide is C/C=C/CN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1.

What is the InChIKey of 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide?

The InChIKey is XHUJQXLCJLMOGR-OEUYHZQVSA-N. The full InChI is InChI=1S/C27H37N3O/c1-5-8-19-28-20-18-26(22(4)21-28)30(24-12-10-9-11-13-24)25-16-14-23(15-17-25)27(31)29(6-2)7-3/h5,8-17,22,26H,6-7,18-21H2,1-4H3/b8-5+/t22-,26+/m0/s1.

What are the key properties of 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide?

4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide has a molecular weight of 419.61 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[(3S,4R)-1-[(E)-but-2-enyl]-3-methylpiperidin-4-yl]anilino)-N,N-diethylbenzamide is sourced from PubChem (CID 71450906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).