4-[2-(dimethylamino)ethoxy]aniline;N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-diphenylpent-2-enamide;2,3-diphenylpent-2-enoic acid;hydrochloride

C54H63ClN4O5 — CID 158123714

About 4-[2-(dimethylamino)ethoxy]aniline;N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-diphenylpent-2-enamide;2,3-diphenylpent-2-enoic acid;hydrochloride

4-[2-(dimethylamino)ethoxy]aniline;N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-diphenylpent-2-enamide;2,3-diphenylpent-2-enoic acid;hydrochloride (PubChem CID 158123714) has the molecular formula C54H63ClN4O5 and a molecular weight of 883.57 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]aniline;N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-diphenylpent-2-enamide;2,3-diphenylpent-2-enoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)ethoxy]aniline;N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-diphenylpent-2-enamide;2,3-diphenylpent-2-enoic acid;hydrochloride
• PubChem CID: 158123714
• Molecular Formula: C54H63ClN4O5
• Molecular Weight: 883.57 g/mol
• Exact Mass: 882.45
• IUPAC Name: 4-[2-(dimethylamino)ethoxy]aniline;N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-diphenylpent-2-enamide;2,3-diphenylpent-2-enoic acid;hydrochloride
• SMILES: CCC(=C(C(=O)Nc1ccc(OCCN(C)C)cc1)c1ccccc1)c1ccccc1.CCC(=C(C(=O)O)c1ccccc1)c1ccccc1.CN(C)CCOc1ccc(N)cc1.Cl
• InChI: InChI=1S/C27H30N2O2.C17H16O2.C10H16N2O.ClH/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)27(30)28-23-15-17-24(18-16-23)31-20-19-29(2)3;1-2-15(13-9-5-3-6-10-13)16(17(18)19)14-11-7-4-8-12-14;1-12(2)7-8-13-10-5-3-9(11)4-6-10;/h5-18H,4,19-20H2,1-3H3,(H,28,30);3-12H,2H2,1H3,(H,18,19);3-6H,7-8,11H2,1-2H3;1H
• InChIKey: PPWHJYMSJSBCRC-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 117.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.57
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]aniline;N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-diphenylpent-2-enamide;2,3-diphenylpent-2-enoic acid;hydrochloride?

The IUPAC name of 4-[2-(dimethylamino)ethoxy]aniline;N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-diphenylpent-2-enamide;2,3-diphenylpent-2-enoic acid;hydrochloride (CID 158123714) is 4-[2-(dimethylamino)ethoxy]aniline;N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-diphenylpent-2-enamide;2,3-diphenylpent-2-enoic acid;hydrochloride.

What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]aniline;N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-diphenylpent-2-enamide;2,3-diphenylpent-2-enoic acid;hydrochloride?

The canonical SMILES for 4-[2-(dimethylamino)ethoxy]aniline;N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-diphenylpent-2-enamide;2,3-diphenylpent-2-enoic acid;hydrochloride is CCC(=C(C(=O)Nc1ccc(OCCN(C)C)cc1)c1ccccc1)c1ccccc1.CCC(=C(C(=O)O)c1ccccc1)c1ccccc1.CN(C)CCOc1ccc(N)cc1.Cl.

What is the InChIKey of 4-[2-(dimethylamino)ethoxy]aniline;N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-diphenylpent-2-enamide;2,3-diphenylpent-2-enoic acid;hydrochloride?

The InChIKey is PPWHJYMSJSBCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2.C17H16O2.C10H16N2O.ClH/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)27(30)28-23-15-17-24(18-16-23)31-20-19-29(2)3;1-2-15(13-9-5-3-6-10-13)16(17(18)19)14-11-7-4-8-12-14;1-12(2)7-8-13-10-5-3-9(11)4-6-10;/h5-18H,4,19-20H2,1-3H3,(H,28,30);3-12H,2H2,1H3,(H,18,19);3-6H,7-8,11H2,1-2H3;1H.

What are the key properties of 4-[2-(dimethylamino)ethoxy]aniline;N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-diphenylpent-2-enamide;2,3-diphenylpent-2-enoic acid;hydrochloride?

4-[2-(dimethylamino)ethoxy]aniline;N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-diphenylpent-2-enamide;2,3-diphenylpent-2-enoic acid;hydrochloride has a molecular weight of 883.57 g/mol, XLogP of 11.31, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)ethoxy]aniline;N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-diphenylpent-2-enamide;2,3-diphenylpent-2-enoic acid;hydrochloride is sourced from PubChem (CID 158123714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).