4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile

C24H24ClN3O2 — CID 55355688

IUPAC4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile
SMILESCCc1cc2oc(=O)cc(CN3CCN(Cc4ccc(C#N)cc4)CC3)c2cc1Cl
InChIInChI=1S/C24H24ClN3O2/c1-2-19-11-23-21(13-22(19)25)20(12-24(29)30-23)16-28-9-7-27(8-10-28)15-18-5-3-17(14-26)4-6-18/h3-6,11-13H,2,7-10,15-16H2,1H3
InChIKeyOPZUJICBDWLZGP-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.20
Rot. Bonds5

About 4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 55355688) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID55355688
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile
SMILESCCc1cc2oc(=O)cc(CN3CCN(Cc4ccc(C#N)cc4)CC3)c2cc1Cl
InChIInChI=1S/C24H24ClN3O2/c1-2-19-11-23-21(13-22(19)25)20(12-24(29)30-23)16-28-9-7-27(8-10-28)15-18-5-3-17(14-26)4-6-18/h3-6,11-13H,2,7-10,15-16H2,1H3
InChIKeyOPZUJICBDWLZGP-UHFFFAOYSA-N
XLogP4.20
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 93250967
6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one
CID 111113877
6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 55351153
6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one
CID 55470792
6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 111543770
4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one
CID 30668836
4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
CID 46367757
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094
2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 42978087
1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42926322
4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile
CID 4825255

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile (CID 55355688) is 4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile is CCc1cc2oc(=O)cc(CN3CCN(Cc4ccc(C#N)cc4)CC3)c2cc1Cl.
What is the InChIKey of 4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is OPZUJICBDWLZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c1-2-19-11-23-21(13-22(19)25)20(12-24(29)30-23)16-28-9-7-27(8-10-28)15-18-5-3-17(14-26)4-6-18/h3-6,11-13H,2,7-10,15-16H2,1H3.
What are the key properties of 4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 421.93 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 55355688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).