4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile

C22H19N5 — CID 133351134

IUPAC4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile
SMILESCc1nccn1Cc1cccc(CNc2cc(C#N)nc3ccccc23)c1
InChIInChI=1S/C22H19N5/c1-16-24-9-10-27(16)15-18-6-4-5-17(11-18)14-25-22-12-19(13-23)26-21-8-3-2-7-20(21)22/h2-12H,14-15H2,1H3,(H,25,26)
InChIKeyQBSACJCEZZYIKA-UHFFFAOYSA-N
MW353.43 g/mol
LogP4.27
Rot. Bonds5

About 4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile

4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile (PubChem CID 133351134) has the molecular formula C22H19N5 and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile
PubChem CID133351134
Molecular FormulaC22H19N5
Molecular Weight353.43 g/mol
Exact Mass353.16
IUPAC Name4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile
SMILESCc1nccn1Cc1cccc(CNc2cc(C#N)nc3ccccc23)c1
InChIInChI=1S/C22H19N5/c1-16-24-9-10-27(16)15-18-6-4-5-17(11-18)14-25-22-12-19(13-23)26-21-8-3-2-7-20(21)22/h2-12H,14-15H2,1H3,(H,25,26)
InChIKeyQBSACJCEZZYIKA-UHFFFAOYSA-N
XLogP4.27
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile?
The IUPAC name of 4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile (CID 133351134) is 4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile.
What is the SMILES notation for 4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile?
The canonical SMILES for 4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile is Cc1nccn1Cc1cccc(CNc2cc(C#N)nc3ccccc23)c1.
What is the InChIKey of 4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile?
The InChIKey is QBSACJCEZZYIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5/c1-16-24-9-10-27(16)15-18-6-4-5-17(11-18)14-25-22-12-19(13-23)26-21-8-3-2-7-20(21)22/h2-12H,14-15H2,1H3,(H,25,26).
What are the key properties of 4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile?
4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile has a molecular weight of 353.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile is sourced from PubChem (CID 133351134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).