(E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide

C32H38ClN3O2 — CID 6115342

About (E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide

(E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide (PubChem CID 6115342) has the molecular formula C32H38ClN3O2 and a molecular weight of 532.13 g/mol. Its IUPAC name is (E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
• PubChem CID: 6115342
• Molecular Formula: C32H38ClN3O2
• Molecular Weight: 532.13 g/mol
• Exact Mass: 531.27
• IUPAC Name: (E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
• SMILES: CCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C32H38ClN3O2/c1-2-21-35(31(37)20-19-26-12-5-3-6-13-26)25-32(38)36(28-15-7-4-8-16-28)24-29-17-11-22-34(29)23-27-14-9-10-18-30(27)33/h3,5-6,9-14,17-20,22,28H,2,4,7-8,15-16,21,23-25H2,1H3/b20-19+
• InChIKey: GHZIOMNHISRCFL-FMQUCBEESA-N
• XLogP: 6.80
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.13
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

The IUPAC name of (E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide (CID 6115342) is (E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide is CCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)/C=C/c1ccccc1.

What is the InChIKey of (E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

The InChIKey is GHZIOMNHISRCFL-FMQUCBEESA-N. The full InChI is InChI=1S/C32H38ClN3O2/c1-2-21-35(31(37)20-19-26-12-5-3-6-13-26)25-32(38)36(28-15-7-4-8-16-28)24-29-17-11-22-34(29)23-27-14-9-10-18-30(27)33/h3,5-6,9-14,17-20,22,28H,2,4,7-8,15-16,21,23-25H2,1H3/b20-19+.

What are the key properties of (E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

(E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide has a molecular weight of 532.13 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide is sourced from PubChem (CID 6115342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).