ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C35H38N2O3 — CID 147032693

About ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 147032693) has the molecular formula C35H38N2O3 and a molecular weight of 534.70 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 147032693
• Molecular Formula: C35H38N2O3
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.29
• IUPAC Name: ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4CC4CCN(Cc5ccccc5)CC4)cc3)cc2)CC1
• InChI: InChI=1S/C35H38N2O3/c1-3-39-34(38)35(19-20-35)31-15-13-29(14-16-31)28-9-11-30(12-10-28)33-32(25(2)36-40-33)23-26-17-21-37(22-18-26)24-27-7-5-4-6-8-27/h4-16,26H,3,17-24H2,1-2H3
• InChIKey: AXXGOMSDFLYCJR-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 55.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 147032693) is ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4CC4CCN(Cc5ccccc5)CC4)cc3)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is AXXGOMSDFLYCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O3/c1-3-39-34(38)35(19-20-35)31-15-13-29(14-16-31)28-9-11-30(12-10-28)33-32(25(2)36-40-33)23-26-17-21-37(22-18-26)24-27-7-5-4-6-8-27/h4-16,26H,3,17-24H2,1-2H3.

What are the key properties of ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 534.70 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 147032693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).