4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol

C27H26N4O2 — CID 22226916

IUPAC4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol
SMILESCN(C)CCCOc1ccc2c(c1)ncn2-c1ccc2cccc(-c3ccc(O)cc3)c2n1
InChIInChI=1S/C27H26N4O2/c1-30(2)15-4-16-33-22-12-13-25-24(17-22)28-18-31(25)26-14-9-20-5-3-6-23(27(20)29-26)19-7-10-21(32)11-8-19/h3,5-14,17-18,32H,4,15-16H2,1-2H3
InChIKeyZCIMJNMVKBSSNV-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.28
Rot. Bonds7

About 4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol

4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol (PubChem CID 22226916) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol.

Molecular Properties

Compound Name4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol
PubChem CID22226916
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol
SMILESCN(C)CCCOc1ccc2c(c1)ncn2-c1ccc2cccc(-c3ccc(O)cc3)c2n1
InChIInChI=1S/C27H26N4O2/c1-30(2)15-4-16-33-22-12-13-25-24(17-22)28-18-31(25)26-14-9-20-5-3-6-23(27(20)29-26)19-7-10-21(32)11-8-19/h3,5-14,17-18,32H,4,15-16H2,1-2H3
InChIKeyZCIMJNMVKBSSNV-UHFFFAOYSA-N
XLogP5.28
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol?
The IUPAC name of 4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol (CID 22226916) is 4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol.
What is the SMILES notation for 4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol?
The canonical SMILES for 4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol is CN(C)CCCOc1ccc2c(c1)ncn2-c1ccc2cccc(-c3ccc(O)cc3)c2n1.
What is the InChIKey of 4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol?
The InChIKey is ZCIMJNMVKBSSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-30(2)15-4-16-33-22-12-13-25-24(17-22)28-18-31(25)26-14-9-20-5-3-6-23(27(20)29-26)19-7-10-21(32)11-8-19/h3,5-14,17-18,32H,4,15-16H2,1-2H3.
What are the key properties of 4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol?
4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol has a molecular weight of 438.53 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]quinolin-8-yl]phenol is sourced from PubChem (CID 22226916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).