tert-butyl N-[1-(4-methylpiperazin-1-yl)-1-oxo-5-(prop-2-enylamino)pentan-2-yl]carbamate;1-cyclopropyl-4-fluorobenzene;ethane;N'-methylethane-1,2-diamine

C32H59FN6O3 — CID 145139076

About tert-butyl N-[1-(4-methylpiperazin-1-yl)-1-oxo-5-(prop-2-enylamino)pentan-2-yl]carbamate;1-cyclopropyl-4-fluorobenzene;ethane;N'-methylethane-1,2-diamine

tert-butyl N-[1-(4-methylpiperazin-1-yl)-1-oxo-5-(prop-2-enylamino)pentan-2-yl]carbamate;1-cyclopropyl-4-fluorobenzene;ethane;N'-methylethane-1,2-diamine (PubChem CID 145139076) has the molecular formula C32H59FN6O3 and a molecular weight of 594.86 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methylpiperazin-1-yl)-1-oxo-5-(prop-2-enylamino)pentan-2-yl]carbamate;1-cyclopropyl-4-fluorobenzene;ethane;N'-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: tert-butyl N-[1-(4-methylpiperazin-1-yl)-1-oxo-5-(prop-2-enylamino)pentan-2-yl]carbamate;1-cyclopropyl-4-fluorobenzene;ethane;N'-methylethane-1,2-diamine
• PubChem CID: 145139076
• Molecular Formula: C32H59FN6O3
• Molecular Weight: 594.86 g/mol
• Exact Mass: 594.46
• IUPAC Name: tert-butyl N-[1-(4-methylpiperazin-1-yl)-1-oxo-5-(prop-2-enylamino)pentan-2-yl]carbamate;1-cyclopropyl-4-fluorobenzene;ethane;N'-methylethane-1,2-diamine
• SMILES: C=CCNCCCC(NC(=O)OC(C)(C)C)C(=O)N1CCN(C)CC1.CC.CNCCN.Fc1ccc(C2CC2)cc1
• InChI: InChI=1S/C18H34N4O3.C9H9F.C3H10N2.C2H6/c1-6-9-19-10-7-8-15(20-17(24)25-18(2,3)4)16(23)22-13-11-21(5)12-14-22;10-9-5-3-8(4-6-9)7-1-2-7;1-5-3-2-4;1-2/h6,15,19H,1,7-14H2,2-5H3,(H,20,24);3-7H,1-2H2;5H,2-4H2,1H3;1-2H3
• InChIKey: HZRDGMBPTWBVNL-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 111.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.86
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methylpiperazin-1-yl)-1-oxo-5-(prop-2-enylamino)pentan-2-yl]carbamate;1-cyclopropyl-4-fluorobenzene;ethane;N'-methylethane-1,2-diamine?

The IUPAC name of tert-butyl N-[1-(4-methylpiperazin-1-yl)-1-oxo-5-(prop-2-enylamino)pentan-2-yl]carbamate;1-cyclopropyl-4-fluorobenzene;ethane;N'-methylethane-1,2-diamine (CID 145139076) is tert-butyl N-[1-(4-methylpiperazin-1-yl)-1-oxo-5-(prop-2-enylamino)pentan-2-yl]carbamate;1-cyclopropyl-4-fluorobenzene;ethane;N'-methylethane-1,2-diamine.

What is the SMILES notation for tert-butyl N-[1-(4-methylpiperazin-1-yl)-1-oxo-5-(prop-2-enylamino)pentan-2-yl]carbamate;1-cyclopropyl-4-fluorobenzene;ethane;N'-methylethane-1,2-diamine?

The canonical SMILES for tert-butyl N-[1-(4-methylpiperazin-1-yl)-1-oxo-5-(prop-2-enylamino)pentan-2-yl]carbamate;1-cyclopropyl-4-fluorobenzene;ethane;N'-methylethane-1,2-diamine is C=CCNCCCC(NC(=O)OC(C)(C)C)C(=O)N1CCN(C)CC1.CC.CNCCN.Fc1ccc(C2CC2)cc1.

What is the InChIKey of tert-butyl N-[1-(4-methylpiperazin-1-yl)-1-oxo-5-(prop-2-enylamino)pentan-2-yl]carbamate;1-cyclopropyl-4-fluorobenzene;ethane;N'-methylethane-1,2-diamine?

The InChIKey is HZRDGMBPTWBVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3.C9H9F.C3H10N2.C2H6/c1-6-9-19-10-7-8-15(20-17(24)25-18(2,3)4)16(23)22-13-11-21(5)12-14-22;10-9-5-3-8(4-6-9)7-1-2-7;1-5-3-2-4;1-2/h6,15,19H,1,7-14H2,2-5H3,(H,20,24);3-7H,1-2H2;5H,2-4H2,1H3;1-2H3.

What are the key properties of tert-butyl N-[1-(4-methylpiperazin-1-yl)-1-oxo-5-(prop-2-enylamino)pentan-2-yl]carbamate;1-cyclopropyl-4-fluorobenzene;ethane;N'-methylethane-1,2-diamine?

tert-butyl N-[1-(4-methylpiperazin-1-yl)-1-oxo-5-(prop-2-enylamino)pentan-2-yl]carbamate;1-cyclopropyl-4-fluorobenzene;ethane;N'-methylethane-1,2-diamine has a molecular weight of 594.86 g/mol, XLogP of 4.10, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(4-methylpiperazin-1-yl)-1-oxo-5-(prop-2-enylamino)pentan-2-yl]carbamate;1-cyclopropyl-4-fluorobenzene;ethane;N'-methylethane-1,2-diamine is sourced from PubChem (CID 145139076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).