N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide

C39H44N6O4 — CID 16739765

About N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide

N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide (PubChem CID 16739765) has the molecular formula C39H44N6O4 and a molecular weight of 660.82 g/mol. Its IUPAC name is N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
• PubChem CID: 16739765
• Molecular Formula: C39H44N6O4
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.34
• IUPAC Name: N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
• SMILES: CCN(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCC(O)CC5)c5ccccc54)cc3)cc2C)cc1
• InChI: InChI=1S/C39H44N6O4/c1-4-44(5-2)42-39(48)41-30-12-17-34(18-13-30)49-37-19-14-31(24-27(37)3)40-38(47)28-10-15-32(16-11-28)45-26-29(35-8-6-7-9-36(35)45)25-43-22-20-33(46)21-23-43/h6-19,24,26,33,46H,4-5,20-23,25H2,1-3H3,(H,40,47)(H2,41,42,48)
• InChIKey: VTISBDCCAFXCAT-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 111.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?

The IUPAC name of N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide (CID 16739765) is N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide.

What is the SMILES notation for N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?

The canonical SMILES for N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide is CCN(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCC(O)CC5)c5ccccc54)cc3)cc2C)cc1.

What is the InChIKey of N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?

The InChIKey is VTISBDCCAFXCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N6O4/c1-4-44(5-2)42-39(48)41-30-12-17-34(18-13-30)49-37-19-14-31(24-27(37)3)40-38(47)28-10-15-32(16-11-28)45-26-29(35-8-6-7-9-36(35)45)25-43-22-20-33(46)21-23-43/h6-19,24,26,33,46H,4-5,20-23,25H2,1-3H3,(H,40,47)(H2,41,42,48).

What are the key properties of N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?

N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide has a molecular weight of 660.82 g/mol, XLogP of 7.32, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide is sourced from PubChem (CID 16739765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).