tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate

C43H54N4O4 — CID 178015431

About tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate

tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate (PubChem CID 178015431) has the molecular formula C43H54N4O4 and a molecular weight of 690.93 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate
• PubChem CID: 178015431
• Molecular Formula: C43H54N4O4
• Molecular Weight: 690.93 g/mol
• Exact Mass: 690.41
• IUPAC Name: tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCC(NCCC2CCN(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3)CC2)CC1
• InChI: InChI=1S/C43H54N4O4/c1-43(2,3)51-42(48)45-37-18-16-36(17-19-37)44-27-24-32-25-28-47(29-26-32)38-20-14-35(15-21-38)39-22-23-40(49-30-33-10-6-4-7-11-33)46-41(39)50-31-34-12-8-5-9-13-34/h4-15,20-23,32,36-37,44H,16-19,24-31H2,1-3H3,(H,45,48)
• InChIKey: WSBDRBCTXWDFCK-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.93
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate (CID 178015431) is tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NCCC2CCN(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3)CC2)CC1.

What is the InChIKey of tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate?

The InChIKey is WSBDRBCTXWDFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N4O4/c1-43(2,3)51-42(48)45-37-18-16-36(17-19-37)44-27-24-32-25-28-47(29-26-32)38-20-14-35(15-21-38)39-22-23-40(49-30-33-10-6-4-7-11-33)46-41(39)50-31-34-12-8-5-9-13-34/h4-15,20-23,32,36-37,44H,16-19,24-31H2,1-3H3,(H,45,48).

What are the key properties of tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate?

tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate has a molecular weight of 690.93 g/mol, XLogP of 8.94, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate is sourced from PubChem (CID 178015431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).