N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide

C41H46N4O4 — CID 69332198

About N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide

N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide (PubChem CID 69332198) has the molecular formula C41H46N4O4 and a molecular weight of 658.84 g/mol. Its IUPAC name is N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
• PubChem CID: 69332198
• Molecular Formula: C41H46N4O4
• Molecular Weight: 658.84 g/mol
• Exact Mass: 658.35
• IUPAC Name: N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
• SMILES: CCCN(CC)C(=O)Cc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCC(O)CC5)c5ccccc54)cc3)cc2C)cc1
• InChI: InChI=1S/C41H46N4O4/c1-4-22-44(5-2)40(47)26-30-10-17-36(18-11-30)49-39-19-14-33(25-29(39)3)42-41(48)31-12-15-34(16-13-31)45-28-32(37-8-6-7-9-38(37)45)27-43-23-20-35(46)21-24-43/h6-19,25,28,35,46H,4-5,20-24,26-27H2,1-3H3,(H,42,48)
• InChIKey: KHWBIEORENISFE-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.84
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?

The IUPAC name of N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide (CID 69332198) is N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide.

What is the SMILES notation for N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?

The canonical SMILES for N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide is CCCN(CC)C(=O)Cc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCC(O)CC5)c5ccccc54)cc3)cc2C)cc1.

What is the InChIKey of N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?

The InChIKey is KHWBIEORENISFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N4O4/c1-4-22-44(5-2)40(47)26-30-10-17-36(18-11-30)49-39-19-14-33(25-29(39)3)42-41(48)31-12-15-34(16-13-31)45-28-32(37-8-6-7-9-38(37)45)27-43-23-20-35(46)21-24-43/h6-19,25,28,35,46H,4-5,20-24,26-27H2,1-3H3,(H,42,48).

What are the key properties of N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?

N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide has a molecular weight of 658.84 g/mol, XLogP of 7.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide is sourced from PubChem (CID 69332198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).