(E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one

C26H33N3O3 — CID 173202662

About (E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one

(E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one (PubChem CID 173202662) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one
• PubChem CID: 173202662
• Molecular Formula: C26H33N3O3
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.25
• IUPAC Name: (E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one
• SMILES: CC(C)c1ccccc1-c1c(/C=C/C(=O)N2CCCCC2CN(C)C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H33N3O3/c1-19(2)22-12-5-6-13-23(22)26-20(10-9-14-24(26)29(31)32)15-16-25(30)28-17-8-7-11-21(28)18-27(3)4/h5-6,9-10,12-16,19,21H,7-8,11,17-18H2,1-4H3/b16-15+
• InChIKey: NYKLVIHLUMVUFF-FOCLMDBBSA-N
• XLogP: 5.34
• TPSA: 66.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one (CID 173202662) is (E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one is CC(C)c1ccccc1-c1c(/C=C/C(=O)N2CCCCC2CN(C)C)cccc1[N+](=O)[O-].

What is the InChIKey of (E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one?

The InChIKey is NYKLVIHLUMVUFF-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-19(2)22-12-5-6-13-23(22)26-20(10-9-14-24(26)29(31)32)15-16-25(30)28-17-8-7-11-21(28)18-27(3)4/h5-6,9-10,12-16,19,21H,7-8,11,17-18H2,1-4H3/b16-15+.

What are the key properties of (E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one?

(E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one has a molecular weight of 435.57 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 173202662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).