1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane

C35H53ClF2N4O2 — CID 145498965

About 1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane

1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane (PubChem CID 145498965) has the molecular formula C35H53ClF2N4O2 and a molecular weight of 635.28 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane.

Molecular Properties

• Compound Name: 1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane
• PubChem CID: 145498965
• Molecular Formula: C35H53ClF2N4O2
• Molecular Weight: 635.28 g/mol
• Exact Mass: 634.38
• IUPAC Name: 1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane
• SMILES: CC.CCC/C=C(\C(NCCC)C1CC1)N(C)CC(=O)NCC(=O)NCCCc1ccc(F)c(F)c1.Cc1ccc(Cl)cc1
• InChI: InChI=1S/C26H40F2N4O2.C7H7Cl.C2H6/c1-4-6-9-23(26(20-11-12-20)30-14-5-2)32(3)18-25(34)31-17-24(33)29-15-7-8-19-10-13-21(27)22(28)16-19;1-6-2-4-7(8)5-3-6;1-2/h9-10,13,16,20,26,30H,4-8,11-12,14-15,17-18H2,1-3H3,(H,29,33)(H,31,34);2-5H,1H3;1-2H3/b23-9+
• InChIKey: HUMUSGHVAAWKTQ-YWEKLTHTSA-N
• XLogP: 7.20
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.28
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane?

The IUPAC name of 1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane (CID 145498965) is 1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane.

What is the SMILES notation for 1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane?

The canonical SMILES for 1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane is CC.CCC/C=C(\C(NCCC)C1CC1)N(C)CC(=O)NCC(=O)NCCCc1ccc(F)c(F)c1.Cc1ccc(Cl)cc1.

What is the InChIKey of 1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane?

The InChIKey is HUMUSGHVAAWKTQ-YWEKLTHTSA-N. The full InChI is InChI=1S/C26H40F2N4O2.C7H7Cl.C2H6/c1-4-6-9-23(26(20-11-12-20)30-14-5-2)32(3)18-25(34)31-17-24(33)29-15-7-8-19-10-13-21(27)22(28)16-19;1-6-2-4-7(8)5-3-6;1-2/h9-10,13,16,20,26,30H,4-8,11-12,14-15,17-18H2,1-3H3,(H,29,33)(H,31,34);2-5H,1H3;1-2H3/b23-9+;;.

What are the key properties of 1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane?

1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane has a molecular weight of 635.28 g/mol, XLogP of 7.20, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane is sourced from PubChem (CID 145498965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).