6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile

C20H14ClN5 — CID 133426085

IUPAC6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile
SMILESN#Cc1cc(Nc2ccc(Cn3ccnc3)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C20H14ClN5/c21-16-3-6-19-18(10-16)15(11-22)9-20(25-19)24-17-4-1-14(2-5-17)12-26-8-7-23-13-26/h1-10,13H,12H2,(H,24,25)
InChIKeyRLEBUMUFVQVIMG-UHFFFAOYSA-N
MW359.82 g/mol
LogP4.75
Rot. Bonds4

About 6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile

6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile (PubChem CID 133426085) has the molecular formula C20H14ClN5 and a molecular weight of 359.82 g/mol. Its IUPAC name is 6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile
PubChem CID133426085
Molecular FormulaC20H14ClN5
Molecular Weight359.82 g/mol
Exact Mass359.09
IUPAC Name6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile
SMILESN#Cc1cc(Nc2ccc(Cn3ccnc3)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C20H14ClN5/c21-16-3-6-19-18(10-16)15(11-22)9-20(25-19)24-17-4-1-14(2-5-17)12-26-8-7-23-13-26/h1-10,13H,12H2,(H,24,25)
InChIKeyRLEBUMUFVQVIMG-UHFFFAOYSA-N
XLogP4.75
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile?
The IUPAC name of 6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile (CID 133426085) is 6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile.
What is the SMILES notation for 6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile?
The canonical SMILES for 6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile is N#Cc1cc(Nc2ccc(Cn3ccnc3)cc2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile?
The InChIKey is RLEBUMUFVQVIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5/c21-16-3-6-19-18(10-16)15(11-22)9-20(25-19)24-17-4-1-14(2-5-17)12-26-8-7-23-13-26/h1-10,13H,12H2,(H,24,25).
What are the key properties of 6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile?
6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile has a molecular weight of 359.82 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(imidazol-1-ylmethyl)anilino]quinoline-4-carbonitrile is sourced from PubChem (CID 133426085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).