(E)-3-(4-chlorophenyl)-N-[2-[1-(2,2-diphenylethyl)-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide

C34H41ClN4O2 — CID 143853073

About (E)-3-(4-chlorophenyl)-N-[2-[1-(2,2-diphenylethyl)-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[2-[1-(2,2-diphenylethyl)-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide (PubChem CID 143853073) has the molecular formula C34H41ClN4O2 and a molecular weight of 573.18 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-[1-(2,2-diphenylethyl)-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-N-[2-[1-(2,2-diphenylethyl)-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide
• PubChem CID: 143853073
• Molecular Formula: C34H41ClN4O2
• Molecular Weight: 573.18 g/mol
• Exact Mass: 572.29
• IUPAC Name: (E)-3-(4-chlorophenyl)-N-[2-[1-(2,2-diphenylethyl)-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide
• SMILES: CNCCC1NC(C(C)(C)NC(=O)/C=C/c2ccc(Cl)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
• InChI: InChI=1S/C34H41ClN4O2/c1-34(2,38-32(40)19-16-25-14-17-28(35)18-15-25)31-21-23-39(33(41)30(37-31)20-22-36-3)24-29(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-19,29-31,36-37H,20-24H2,1-3H3,(H,38,40)/b19-16+
• InChIKey: MQOBKAQUDOFXMZ-KNTRCKAVSA-N
• XLogP: 5.25
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.18
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-[1-(2,2-diphenylethyl)-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-[1-(2,2-diphenylethyl)-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide (CID 143853073) is (E)-3-(4-chlorophenyl)-N-[2-[1-(2,2-diphenylethyl)-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-[1-(2,2-diphenylethyl)-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-[1-(2,2-diphenylethyl)-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide is CNCCC1NC(C(C)(C)NC(=O)/C=C/c2ccc(Cl)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.

What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-[1-(2,2-diphenylethyl)-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide?

The InChIKey is MQOBKAQUDOFXMZ-KNTRCKAVSA-N. The full InChI is InChI=1S/C34H41ClN4O2/c1-34(2,38-32(40)19-16-25-14-17-28(35)18-15-25)31-21-23-39(33(41)30(37-31)20-22-36-3)24-29(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-19,29-31,36-37H,20-24H2,1-3H3,(H,38,40)/b19-16+.

What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-[1-(2,2-diphenylethyl)-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide?

(E)-3-(4-chlorophenyl)-N-[2-[1-(2,2-diphenylethyl)-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide has a molecular weight of 573.18 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-N-[2-[1-(2,2-diphenylethyl)-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide is sourced from PubChem (CID 143853073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).