N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide

C28H37ClN4O2 — CID 91097351

About N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide

N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 91097351) has the molecular formula C28H37ClN4O2 and a molecular weight of 497.08 g/mol. Its IUPAC name is N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide
• PubChem CID: 91097351
• Molecular Formula: C28H37ClN4O2
• Molecular Weight: 497.08 g/mol
• Exact Mass: 496.26
• IUPAC Name: N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide
• SMILES: C=C(CN1CCC(C(=O)Nc2ccc(O)c(Cl)c2)(C(C)C)C1)N1CCN(c2cccc(C)c2)CC1
• InChI: InChI=1S/C28H37ClN4O2/c1-20(2)28(27(35)30-23-8-9-26(34)25(29)17-23)10-11-31(19-28)18-22(4)32-12-14-33(15-13-32)24-7-5-6-21(3)16-24/h5-9,16-17,20,34H,4,10-15,18-19H2,1-3H3,(H,30,35)
• InChIKey: ZDUDOJKTAHXDDK-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 59.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.08
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide (CID 91097351) is N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide is C=C(CN1CCC(C(=O)Nc2ccc(O)c(Cl)c2)(C(C)C)C1)N1CCN(c2cccc(C)c2)CC1.

What is the InChIKey of N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide?

The InChIKey is ZDUDOJKTAHXDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O2/c1-20(2)28(27(35)30-23-8-9-26(34)25(29)17-23)10-11-31(19-28)18-22(4)32-12-14-33(15-13-32)24-7-5-6-21(3)16-24/h5-9,16-17,20,34H,4,10-15,18-19H2,1-3H3,(H,30,35).

What are the key properties of N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide?

N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 497.08 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 91097351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).