2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene

C23H28ClN3O — CID 91147719

IUPAC2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene
SMILESCC.COCc1ccccc1.ClCCCc1nc2c(cnc3ccccc32)[nH]1
InChIInChI=1S/C13H12ClN3.C8H10O.C2H6/c14-7-3-6-12-16-11-8-15-10-5-2-1-4-9(10)13(11)17-12;1-9-7-8-5-3-2-4-6-8;1-2/h1-2,4-5,8H,3,6-7H2,(H,16,17);2-6H,7H2,1H3;1-2H3
InChIKeyTZXNTDSEBLSJTE-UHFFFAOYSA-N
MW397.95 g/mol
LogP6.14
Rot. Bonds5

About 2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene

2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene (PubChem CID 91147719) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene.

Molecular Properties

Compound Name2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene
PubChem CID91147719
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene
SMILESCC.COCc1ccccc1.ClCCCc1nc2c(cnc3ccccc32)[nH]1
InChIInChI=1S/C13H12ClN3.C8H10O.C2H6/c14-7-3-6-12-16-11-8-15-10-5-2-1-4-9(10)13(11)17-12;1-9-7-8-5-3-2-4-6-8;1-2/h1-2,4-5,8H,3,6-7H2,(H,16,17);2-6H,7H2,1H3;1-2H3
InChIKeyTZXNTDSEBLSJTE-UHFFFAOYSA-N
XLogP6.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene?
The IUPAC name of 2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene (CID 91147719) is 2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene.
What is the SMILES notation for 2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene?
The canonical SMILES for 2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene is CC.COCc1ccccc1.ClCCCc1nc2c(cnc3ccccc32)[nH]1.
What is the InChIKey of 2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene?
The InChIKey is TZXNTDSEBLSJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3.C8H10O.C2H6/c14-7-3-6-12-16-11-8-15-10-5-2-1-4-9(10)13(11)17-12;1-9-7-8-5-3-2-4-6-8;1-2/h1-2,4-5,8H,3,6-7H2,(H,16,17);2-6H,7H2,1H3;1-2H3.
What are the key properties of 2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene?
2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene has a molecular weight of 397.95 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-3H-imidazo[4,5-c]quinoline;ethane;methoxymethylbenzene is sourced from PubChem (CID 91147719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).