methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate

C29H36N4O4 — CID 58928477

About methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate

methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate (PubChem CID 58928477) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
• PubChem CID: 58928477
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
• SMILES: CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)OC)c2)N2CCN(Cc3ccco3)CC2)cc1
• InChI: InChI=1S/C29H36N4O4/c1-4-32(5-2)28(34)23-13-11-22(12-14-23)27(24-8-6-9-25(20-24)30-29(35)36-3)33-17-15-31(16-18-33)21-26-10-7-19-37-26/h6-14,19-20,27H,4-5,15-18,21H2,1-3H3,(H,30,35)/t27-/m1/s1
• InChIKey: KEMNFHIOERWSGN-HHHXNRCGSA-N
• XLogP: 4.85
• TPSA: 78.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?

The IUPAC name of methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate (CID 58928477) is methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?

The canonical SMILES for methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate is CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)OC)c2)N2CCN(Cc3ccco3)CC2)cc1.

What is the InChIKey of methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?

The InChIKey is KEMNFHIOERWSGN-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-4-32(5-2)28(34)23-13-11-22(12-14-23)27(24-8-6-9-25(20-24)30-29(35)36-3)33-17-15-31(16-18-33)21-26-10-7-19-37-26/h6-14,19-20,27H,4-5,15-18,21H2,1-3H3,(H,30,35)/t27-/m1/s1.

What are the key properties of methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?

methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 504.63 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 58928477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).