N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide

C31H33N5O3 — CID 123203777

About N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide

N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 123203777) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 123203777
• Molecular Formula: C31H33N5O3
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.26
• IUPAC Name: N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide
• SMILES: CCN(C(=O)c1ccc[nH]1)c1ccc(Nc2ccc(NC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)cc1
• InChI: InChI=1S/C31H33N5O3/c1-2-36(31(39)29-4-3-19-32-29)27-15-11-24(12-16-27)33-23-7-9-25(10-8-23)34-30(38)22-5-13-26(14-6-22)35-20-17-28(37)18-21-35/h3-16,19,28,32-33,37H,2,17-18,20-21H2,1H3,(H,34,38)
• InChIKey: AKSRIXFFTBCBCX-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 100.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide (CID 123203777) is N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide is CCN(C(=O)c1ccc[nH]1)c1ccc(Nc2ccc(NC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)cc1.

What is the InChIKey of N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide?

The InChIKey is AKSRIXFFTBCBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-2-36(31(39)29-4-3-19-32-29)27-15-11-24(12-16-27)33-23-7-9-25(10-8-23)34-30(38)22-5-13-26(14-6-22)35-20-17-28(37)18-21-35/h3-16,19,28,32-33,37H,2,17-18,20-21H2,1H3,(H,34,38).

What are the key properties of N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide?

N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 5.64, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 123203777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).