tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate

C27H42N4O5 — CID 19602801

About tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 19602801) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 19602801
• Molecular Formula: C27H42N4O5
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.32
• IUPAC Name: tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
• SMILES: COC(=O)CN(C(C)=O)c1ccc(N2CCN(CCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
• InChI: InChI=1S/C27H42N4O5/c1-21(32)31(20-25(33)35-5)24-8-6-23(7-9-24)29-18-16-28(17-19-29)13-10-22-11-14-30(15-12-22)26(34)36-27(2,3)4/h6-9,22H,10-20H2,1-5H3
• InChIKey: IKTGGVPMYNPINA-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 82.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate (CID 19602801) is tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate is COC(=O)CN(C(C)=O)c1ccc(N2CCN(CCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1.

What is the InChIKey of tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is IKTGGVPMYNPINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O5/c1-21(32)31(20-25(33)35-5)24-8-6-23(7-9-24)29-18-16-28(17-19-29)13-10-22-11-14-30(15-12-22)26(34)36-27(2,3)4/h6-9,22H,10-20H2,1-5H3.

What are the key properties of tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 502.66 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 19602801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).