N-methyl-N-[(E)-4-methyl-3-phenylsulfanyl-1-[[(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]pent-2-en-2-yl]acetamide;2-methylpropane

C28H44N2OS — CID 142142567

About N-methyl-N-[(E)-4-methyl-3-phenylsulfanyl-1-[[(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]pent-2-en-2-yl]acetamide;2-methylpropane

N-methyl-N-[(E)-4-methyl-3-phenylsulfanyl-1-[[(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]pent-2-en-2-yl]acetamide;2-methylpropane (PubChem CID 142142567) has the molecular formula C28H44N2OS and a molecular weight of 456.74 g/mol. Its IUPAC name is N-methyl-N-[(E)-4-methyl-3-phenylsulfanyl-1-[[(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]pent-2-en-2-yl]acetamide;2-methylpropane.

Molecular Properties

• Compound Name: N-methyl-N-[(E)-4-methyl-3-phenylsulfanyl-1-[[(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]pent-2-en-2-yl]acetamide;2-methylpropane
• PubChem CID: 142142567
• Molecular Formula: C28H44N2OS
• Molecular Weight: 456.74 g/mol
• Exact Mass: 456.32
• IUPAC Name: N-methyl-N-[(E)-4-methyl-3-phenylsulfanyl-1-[[(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]pent-2-en-2-yl]acetamide;2-methylpropane
• SMILES: C/C=C\C(=C/C=C/C)CNC/C(=C(\Sc1ccccc1)C(C)C)N(C)C(C)=O.CC(C)C
• InChI: InChI=1S/C24H34N2OS.C4H10/c1-7-9-14-21(13-8-2)17-25-18-23(26(6)20(5)27)24(19(3)4)28-22-15-11-10-12-16-22;1-4(2)3/h7-16,19,25H,17-18H2,1-6H3;4H,1-3H3/b9-7+,13-8-,21-14+,24-23+
• InChIKey: UGENRYQGCWJVFT-KDACSIJZSA-N
• XLogP: 7.46
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.74
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-4-methyl-3-phenylsulfanyl-1-[[(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]pent-2-en-2-yl]acetamide;2-methylpropane?

The IUPAC name of N-methyl-N-[(E)-4-methyl-3-phenylsulfanyl-1-[[(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]pent-2-en-2-yl]acetamide;2-methylpropane (CID 142142567) is N-methyl-N-[(E)-4-methyl-3-phenylsulfanyl-1-[[(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]pent-2-en-2-yl]acetamide;2-methylpropane.

What is the SMILES notation for N-methyl-N-[(E)-4-methyl-3-phenylsulfanyl-1-[[(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]pent-2-en-2-yl]acetamide;2-methylpropane?

The canonical SMILES for N-methyl-N-[(E)-4-methyl-3-phenylsulfanyl-1-[[(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]pent-2-en-2-yl]acetamide;2-methylpropane is C/C=C\C(=C/C=C/C)CNC/C(=C(\Sc1ccccc1)C(C)C)N(C)C(C)=O.CC(C)C.

What is the InChIKey of N-methyl-N-[(E)-4-methyl-3-phenylsulfanyl-1-[[(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]pent-2-en-2-yl]acetamide;2-methylpropane?

The InChIKey is UGENRYQGCWJVFT-KDACSIJZSA-N. The full InChI is InChI=1S/C24H34N2OS.C4H10/c1-7-9-14-21(13-8-2)17-25-18-23(26(6)20(5)27)24(19(3)4)28-22-15-11-10-12-16-22;1-4(2)3/h7-16,19,25H,17-18H2,1-6H3;4H,1-3H3/b9-7+,13-8-,21-14+,24-23+;.

What are the key properties of N-methyl-N-[(E)-4-methyl-3-phenylsulfanyl-1-[[(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]pent-2-en-2-yl]acetamide;2-methylpropane?

N-methyl-N-[(E)-4-methyl-3-phenylsulfanyl-1-[[(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]pent-2-en-2-yl]acetamide;2-methylpropane has a molecular weight of 456.74 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(E)-4-methyl-3-phenylsulfanyl-1-[[(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]pent-2-en-2-yl]acetamide;2-methylpropane is sourced from PubChem (CID 142142567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).