N-[[4-[(5-butanoyl-3-pyridinyl)methyl]phenyl]methyl]acetamide;2-[(E)-1-chloroprop-1-enyl]-1,4-diethylbenzene

C32H39ClN2O2 — CID 144880896

About N-[[4-[(5-butanoyl-3-pyridinyl)methyl]phenyl]methyl]acetamide;2-[(E)-1-chloroprop-1-enyl]-1,4-diethylbenzene

N-[[4-[(5-butanoyl-3-pyridinyl)methyl]phenyl]methyl]acetamide;2-[(E)-1-chloroprop-1-enyl]-1,4-diethylbenzene (PubChem CID 144880896) has the molecular formula C32H39ClN2O2 and a molecular weight of 519.13 g/mol. Its IUPAC name is N-[[4-[(5-butanoyl-3-pyridinyl)methyl]phenyl]methyl]acetamide;2-[(E)-1-chloroprop-1-enyl]-1,4-diethylbenzene.

Molecular Properties

• Compound Name: N-[[4-[(5-butanoyl-3-pyridinyl)methyl]phenyl]methyl]acetamide;2-[(E)-1-chloroprop-1-enyl]-1,4-diethylbenzene
• PubChem CID: 144880896
• Molecular Formula: C32H39ClN2O2
• Molecular Weight: 519.13 g/mol
• Exact Mass: 518.27
• IUPAC Name: N-[[4-[(5-butanoyl-3-pyridinyl)methyl]phenyl]methyl]acetamide;2-[(E)-1-chloroprop-1-enyl]-1,4-diethylbenzene
• SMILES: C/C=C(/Cl)c1cc(CC)ccc1CC.CCCC(=O)c1cncc(Cc2ccc(CNC(C)=O)cc2)c1
• InChI: InChI=1S/C19H22N2O2.C13H17Cl/c1-3-4-19(23)18-10-17(11-20-13-18)9-15-5-7-16(8-6-15)12-21-14(2)22;1-4-10-7-8-11(5-2)12(9-10)13(14)6-3/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,21,22);6-9H,4-5H2,1-3H3/b;13-6+
• InChIKey: MNORJGINFYSERG-DBJPOTBWSA-N
• XLogP: 7.70
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.13
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-butanoyl-3-pyridinyl)methyl]phenyl]methyl]acetamide;2-[(E)-1-chloroprop-1-enyl]-1,4-diethylbenzene?

The IUPAC name of N-[[4-[(5-butanoyl-3-pyridinyl)methyl]phenyl]methyl]acetamide;2-[(E)-1-chloroprop-1-enyl]-1,4-diethylbenzene (CID 144880896) is N-[[4-[(5-butanoyl-3-pyridinyl)methyl]phenyl]methyl]acetamide;2-[(E)-1-chloroprop-1-enyl]-1,4-diethylbenzene.

What is the SMILES notation for N-[[4-[(5-butanoyl-3-pyridinyl)methyl]phenyl]methyl]acetamide;2-[(E)-1-chloroprop-1-enyl]-1,4-diethylbenzene?

The canonical SMILES for N-[[4-[(5-butanoyl-3-pyridinyl)methyl]phenyl]methyl]acetamide;2-[(E)-1-chloroprop-1-enyl]-1,4-diethylbenzene is C/C=C(/Cl)c1cc(CC)ccc1CC.CCCC(=O)c1cncc(Cc2ccc(CNC(C)=O)cc2)c1.

What is the InChIKey of N-[[4-[(5-butanoyl-3-pyridinyl)methyl]phenyl]methyl]acetamide;2-[(E)-1-chloroprop-1-enyl]-1,4-diethylbenzene?

The InChIKey is MNORJGINFYSERG-DBJPOTBWSA-N. The full InChI is InChI=1S/C19H22N2O2.C13H17Cl/c1-3-4-19(23)18-10-17(11-20-13-18)9-15-5-7-16(8-6-15)12-21-14(2)22;1-4-10-7-8-11(5-2)12(9-10)13(14)6-3/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,21,22);6-9H,4-5H2,1-3H3/b;13-6+.

What are the key properties of N-[[4-[(5-butanoyl-3-pyridinyl)methyl]phenyl]methyl]acetamide;2-[(E)-1-chloroprop-1-enyl]-1,4-diethylbenzene?

N-[[4-[(5-butanoyl-3-pyridinyl)methyl]phenyl]methyl]acetamide;2-[(E)-1-chloroprop-1-enyl]-1,4-diethylbenzene has a molecular weight of 519.13 g/mol, XLogP of 7.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(5-butanoyl-3-pyridinyl)methyl]phenyl]methyl]acetamide;2-[(E)-1-chloroprop-1-enyl]-1,4-diethylbenzene is sourced from PubChem (CID 144880896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).