1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine

C44H58ClN5O — CID 23633798

About 1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine

1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine (PubChem CID 23633798) has the molecular formula C44H58ClN5O and a molecular weight of 708.44 g/mol. Its IUPAC name is 1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine
• PubChem CID: 23633798
• Molecular Formula: C44H58ClN5O
• Molecular Weight: 708.44 g/mol
• Exact Mass: 707.43
• IUPAC Name: 1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine
• SMILES: CC1CCN(c2oc(C(CC3CCC(C(c4ccc(Cl)cc4)N(C)C)CC3)N3CCN(Cc4ccccc4)CC3)nc2Cc2ccccc2)CC1
• InChI: InChI=1S/C44H58ClN5O/c1-33-22-24-50(25-23-33)44-40(30-34-10-6-4-7-11-34)46-43(51-44)41(49-28-26-48(27-29-49)32-36-12-8-5-9-13-36)31-35-14-16-37(17-15-35)42(47(2)3)38-18-20-39(45)21-19-38/h4-13,18-21,33,35,37,41-42H,14-17,22-32H2,1-3H3
• InChIKey: RNFGQOZNRLELMC-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 38.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.44
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine?

The IUPAC name of 1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine (CID 23633798) is 1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine?

The canonical SMILES for 1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine is CC1CCN(c2oc(C(CC3CCC(C(c4ccc(Cl)cc4)N(C)C)CC3)N3CCN(Cc4ccccc4)CC3)nc2Cc2ccccc2)CC1.

What is the InChIKey of 1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine?

The InChIKey is RNFGQOZNRLELMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58ClN5O/c1-33-22-24-50(25-23-33)44-40(30-34-10-6-4-7-11-34)46-43(51-44)41(49-28-26-48(27-29-49)32-36-12-8-5-9-13-36)31-35-14-16-37(17-15-35)42(47(2)3)38-18-20-39(45)21-19-38/h4-13,18-21,33,35,37,41-42H,14-17,22-32H2,1-3H3.

What are the key properties of 1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine?

1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine has a molecular weight of 708.44 g/mol, XLogP of 9.51, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine is sourced from PubChem (CID 23633798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).