4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile

C23H27N3O2 — CID 31990851

IUPAC4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile
SMILESCc1cccc(OCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1C
InChIInChI=1S/C23H27N3O2/c1-18-4-3-5-22(19(18)2)28-15-10-23(27)26-13-11-25(12-14-26)17-21-8-6-20(16-24)7-9-21/h3-9H,10-15,17H2,1-2H3
InChIKeyJBAMBFRRZMLDPW-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.29
Rot. Bonds6

About 4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 31990851) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID31990851
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile
SMILESCc1cccc(OCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1C
InChIInChI=1S/C23H27N3O2/c1-18-4-3-5-22(19(18)2)28-15-10-23(27)26-13-11-25(12-14-26)17-21-8-6-20(16-24)7-9-21/h3-9H,10-15,17H2,1-2H3
InChIKeyJBAMBFRRZMLDPW-UHFFFAOYSA-N
XLogP3.29
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2,3-dimethylphenoxy)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 86983544
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 31948057
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
CID 119418568
N-cyclopropyl-2-[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]acetamide
CID 47024315
1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine
CID 67327200
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(2,3-dimethylphenoxy)propanamide
CID 55717458
4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
CID 18111020
3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 55595949

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile (CID 31990851) is 4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile is Cc1cccc(OCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1C.
What is the InChIKey of 4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is JBAMBFRRZMLDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-18-4-3-5-22(19(18)2)28-15-10-23(27)26-13-11-25(12-14-26)17-21-8-6-20(16-24)7-9-21/h3-9H,10-15,17H2,1-2H3.
What are the key properties of 4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 377.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 31990851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).