(1S)-2,2,2-trichloro-1-[4-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]benzimidazol-1-yl]ethanol

C25H29Cl3N4O3 — CID 1203393

About (1S)-2,2,2-trichloro-1-[4-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]benzimidazol-1-yl]ethanol

(1S)-2,2,2-trichloro-1-[4-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]benzimidazol-1-yl]ethanol (PubChem CID 1203393) has the molecular formula C25H29Cl3N4O3 and a molecular weight of 539.89 g/mol. Its IUPAC name is (1S)-2,2,2-trichloro-1-[4-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]benzimidazol-1-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-2,2,2-trichloro-1-[4-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]benzimidazol-1-yl]ethanol
• PubChem CID: 1203393
• Molecular Formula: C25H29Cl3N4O3
• Molecular Weight: 539.89 g/mol
• Exact Mass: 538.13
• IUPAC Name: (1S)-2,2,2-trichloro-1-[4-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]benzimidazol-1-yl]ethanol
• SMILES: CCN(CC)CCn1c2ccccc2n2c([C@H](O)C(Cl)(Cl)Cl)c(-c3ccc(OC)c(OC)c3)nc12
• InChI: InChI=1S/C25H29Cl3N4O3/c1-5-30(6-2)13-14-31-17-9-7-8-10-18(17)32-22(23(33)25(26,27)28)21(29-24(31)32)16-11-12-19(34-3)20(15-16)35-4/h7-12,15,23,33H,5-6,13-14H2,1-4H3/t23-/m0/s1
• InChIKey: VEQRKJYLNYYXAJ-QHCPKHFHSA-N
• XLogP: 5.72
• TPSA: 64.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.89
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trichloro-1-[4-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]benzimidazol-1-yl]ethanol?

The IUPAC name of (1S)-2,2,2-trichloro-1-[4-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]benzimidazol-1-yl]ethanol (CID 1203393) is (1S)-2,2,2-trichloro-1-[4-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]benzimidazol-1-yl]ethanol.

What is the SMILES notation for (1S)-2,2,2-trichloro-1-[4-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]benzimidazol-1-yl]ethanol?

The canonical SMILES for (1S)-2,2,2-trichloro-1-[4-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]benzimidazol-1-yl]ethanol is CCN(CC)CCn1c2ccccc2n2c([C@H](O)C(Cl)(Cl)Cl)c(-c3ccc(OC)c(OC)c3)nc12.

What is the InChIKey of (1S)-2,2,2-trichloro-1-[4-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]benzimidazol-1-yl]ethanol?

The InChIKey is VEQRKJYLNYYXAJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29Cl3N4O3/c1-5-30(6-2)13-14-31-17-9-7-8-10-18(17)32-22(23(33)25(26,27)28)21(29-24(31)32)16-11-12-19(34-3)20(15-16)35-4/h7-12,15,23,33H,5-6,13-14H2,1-4H3/t23-/m0/s1.

What are the key properties of (1S)-2,2,2-trichloro-1-[4-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]benzimidazol-1-yl]ethanol?

(1S)-2,2,2-trichloro-1-[4-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]benzimidazol-1-yl]ethanol has a molecular weight of 539.89 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2,2,2-trichloro-1-[4-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]benzimidazol-1-yl]ethanol is sourced from PubChem (CID 1203393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).