2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile

C19H17ClN4 — CID 155553338

IUPAC2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-n2ccnc2)ccc1C
InChIInChI=1S/C19H17ClN4/c1-3-24(17-7-5-15(12-21)18(20)10-17)19-11-16(6-4-14(19)2)23-9-8-22-13-23/h4-11,13H,3H2,1-2H3
InChIKeyDFKBUCMYSLFBPF-UHFFFAOYSA-N
MW336.83 g/mol
LogP4.86
Rot. Bonds4

About 2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile

2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile (PubChem CID 155553338) has the molecular formula C19H17ClN4 and a molecular weight of 336.83 g/mol. Its IUPAC name is 2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile
PubChem CID155553338
Molecular FormulaC19H17ClN4
Molecular Weight336.83 g/mol
Exact Mass336.11
IUPAC Name2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-n2ccnc2)ccc1C
InChIInChI=1S/C19H17ClN4/c1-3-24(17-7-5-15(12-21)18(20)10-17)19-11-16(6-4-14(19)2)23-9-8-22-13-23/h4-11,13H,3H2,1-2H3
InChIKeyDFKBUCMYSLFBPF-UHFFFAOYSA-N
XLogP4.86
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile?
The IUPAC name of 2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile (CID 155553338) is 2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile?
The canonical SMILES for 2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile is CCN(c1ccc(C#N)c(Cl)c1)c1cc(-n2ccnc2)ccc1C.
What is the InChIKey of 2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile?
The InChIKey is DFKBUCMYSLFBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4/c1-3-24(17-7-5-15(12-21)18(20)10-17)19-11-16(6-4-14(19)2)23-9-8-22-13-23/h4-11,13H,3H2,1-2H3.
What are the key properties of 2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile?
2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile has a molecular weight of 336.83 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(N-ethyl-5-imidazol-1-yl-2-methylanilino)benzonitrile is sourced from PubChem (CID 155553338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).