(E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C32H36ClN3O3 — CID 21169351

About (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 21169351) has the molecular formula C32H36ClN3O3 and a molecular weight of 546.11 g/mol. Its IUPAC name is (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 21169351
• Molecular Formula: C32H36ClN3O3
• Molecular Weight: 546.11 g/mol
• Exact Mass: 545.24
• IUPAC Name: (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3Cl)CC2)cc1
• InChI: InChI=1S/C32H36ClN3O3/c1-4-21-39-28-13-10-26(11-14-28)32(38)36-19-17-35(18-20-36)30-15-12-27(22-29(30)33)34-31(37)16-7-24-5-8-25(9-6-24)23(2)3/h5-16,22-23H,4,17-21H2,1-3H3,(H,34,37)/b16-7+
• InChIKey: FCOREYPKURLJKN-FRKPEAEDSA-N
• XLogP: 6.87
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.11
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 21169351) is (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3Cl)CC2)cc1.

What is the InChIKey of (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The InChIKey is FCOREYPKURLJKN-FRKPEAEDSA-N. The full InChI is InChI=1S/C32H36ClN3O3/c1-4-21-39-28-13-10-26(11-14-28)32(38)36-19-17-35(18-20-36)30-15-12-27(22-29(30)33)34-31(37)16-7-24-5-8-25(9-6-24)23(2)3/h5-16,22-23H,4,17-21H2,1-3H3,(H,34,37)/b16-7+.

What are the key properties of (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

(E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 546.11 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 21169351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).