4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide

C38H52N4O5 — CID 91001282

About 4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide

4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide (PubChem CID 91001282) has the molecular formula C38H52N4O5 and a molecular weight of 644.86 g/mol. Its IUPAC name is 4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide
• PubChem CID: 91001282
• Molecular Formula: C38H52N4O5
• Molecular Weight: 644.86 g/mol
• Exact Mass: 644.39
• IUPAC Name: 4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide
• SMILES: CCCCN1CCC(OCCc2ccc(C(=O)Nc3ccc(Oc4ccc(NC(=O)NC(CC)CC)cc4OC)cc3)cc2C)CC1
• InChI: InChI=1S/C38H52N4O5/c1-6-9-21-42-22-18-33(19-23-42)46-24-20-28-10-11-29(25-27(28)4)37(43)39-31-12-15-34(16-13-31)47-35-17-14-32(26-36(35)45-5)41-38(44)40-30(7-2)8-3/h10-17,25-26,30,33H,6-9,18-24H2,1-5H3,(H,39,43)(H2,40,41,44)
• InChIKey: WQUVUMXTRKALKP-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide?

The IUPAC name of 4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide (CID 91001282) is 4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide.

What is the SMILES notation for 4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide?

The canonical SMILES for 4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide is CCCCN1CCC(OCCc2ccc(C(=O)Nc3ccc(Oc4ccc(NC(=O)NC(CC)CC)cc4OC)cc3)cc2C)CC1.

What is the InChIKey of 4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide?

The InChIKey is WQUVUMXTRKALKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O5/c1-6-9-21-42-22-18-33(19-23-42)46-24-20-28-10-11-29(25-27(28)4)37(43)39-31-12-15-34(16-13-31)47-35-17-14-32(26-36(35)45-5)41-38(44)40-30(7-2)8-3/h10-17,25-26,30,33H,6-9,18-24H2,1-5H3,(H,39,43)(H2,40,41,44).

What are the key properties of 4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide?

4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide has a molecular weight of 644.86 g/mol, XLogP of 8.18, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide is sourced from PubChem (CID 91001282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).