(E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene

C38H56N4OS — CID 144513839

About (E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene

(E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene (PubChem CID 144513839) has the molecular formula C38H56N4OS and a molecular weight of 616.96 g/mol. Its IUPAC name is (E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene.

Molecular Properties

• Compound Name: (E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene
• PubChem CID: 144513839
• Molecular Formula: C38H56N4OS
• Molecular Weight: 616.96 g/mol
• Exact Mass: 616.42
• IUPAC Name: (E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene
• SMILES: C=C(C)/C(C(=O)Nc1cc(C(=C)NCCCC)ccc1N1CCN(c2ccccc2C)CC1)=C(/C)SC.C=C(C)CCCC
• InChI: InChI=1S/C31H42N4OS.C7H14/c1-8-9-16-32-24(5)26-14-15-29(27(21-26)33-31(36)30(22(2)3)25(6)37-7)35-19-17-34(18-20-35)28-13-11-10-12-23(28)4;1-4-5-6-7(2)3/h10-15,21,32H,2,5,8-9,16-20H2,1,3-4,6-7H3,(H,33,36);2,4-6H2,1,3H3/b30-25+
• InChIKey: SFPCOSRBNBKRGR-KEDMHLQRSA-N
• XLogP: 9.59
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.96
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene?

The IUPAC name of (E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene (CID 144513839) is (E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene.

What is the SMILES notation for (E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene?

The canonical SMILES for (E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene is C=C(C)/C(C(=O)Nc1cc(C(=C)NCCCC)ccc1N1CCN(c2ccccc2C)CC1)=C(/C)SC.C=C(C)CCCC.

What is the InChIKey of (E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene?

The InChIKey is SFPCOSRBNBKRGR-KEDMHLQRSA-N. The full InChI is InChI=1S/C31H42N4OS.C7H14/c1-8-9-16-32-24(5)26-14-15-29(27(21-26)33-31(36)30(22(2)3)25(6)37-7)35-19-17-34(18-20-35)28-13-11-10-12-23(28)4;1-4-5-6-7(2)3/h10-15,21,32H,2,5,8-9,16-20H2,1,3-4,6-7H3,(H,33,36);2,4-6H2,1,3H3/b30-25+;.

What are the key properties of (E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene?

(E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene has a molecular weight of 616.96 g/mol, XLogP of 9.59, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene is sourced from PubChem (CID 144513839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).