N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide

C28H31ClN4O5 — CID 174448780

About N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide

N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 174448780) has the molecular formula C28H31ClN4O5 and a molecular weight of 539.03 g/mol. Its IUPAC name is N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide
• PubChem CID: 174448780
• Molecular Formula: C28H31ClN4O5
• Molecular Weight: 539.03 g/mol
• Exact Mass: 538.20
• IUPAC Name: N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide
• SMILES: O=C(CNC(=O)c1ccccc1)NNc1ccccc1OCC(O)CN1CCC(Oc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C28H31ClN4O5/c29-21-10-12-23(13-11-21)38-24-14-15-33(18-24)17-22(34)19-37-26-9-5-4-8-25(26)31-32-27(35)16-30-28(36)20-6-2-1-3-7-20/h1-13,22,24,31,34H,14-19H2,(H,30,36)(H,32,35)
• InChIKey: VBHKJPJNGFMNRY-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.03
LogP ≤ 5	3.11
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-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide (CID 174448780) is N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide.

What is the SMILES notation for N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide?

The canonical SMILES for N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide is O=C(CNC(=O)c1ccccc1)NNc1ccccc1OCC(O)CN1CCC(Oc2ccc(Cl)cc2)C1.

What is the InChIKey of N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide?

The InChIKey is VBHKJPJNGFMNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5/c29-21-10-12-23(13-11-21)38-24-14-15-33(18-24)17-22(34)19-37-26-9-5-4-8-25(26)31-32-27(35)16-30-28(36)20-6-2-1-3-7-20/h1-13,22,24,31,34H,14-19H2,(H,30,36)(H,32,35).

What are the key properties of N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide?

N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 539.03 g/mol, XLogP of 3.11, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 174448780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).