2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

C19H29N3O2 — CID 112540186

IUPAC2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCCCCOc1ccc(C(C#N)N2CCN(C)CC2)cc1OCC
InChIInChI=1S/C19H29N3O2/c1-4-6-13-24-18-8-7-16(14-19(18)23-5-2)17(15-20)22-11-9-21(3)10-12-22/h7-8,14,17H,4-6,9-13H2,1-3H3
InChIKeyXZWVXHFBHIIRKS-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.08
Rot. Bonds8

About 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (PubChem CID 112540186) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
PubChem CID112540186
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCCCCOc1ccc(C(C#N)N2CCN(C)CC2)cc1OCC
InChIInChI=1S/C19H29N3O2/c1-4-6-13-24-18-8-7-16(14-19(18)23-5-2)17(15-20)22-11-9-21(3)10-12-22/h7-8,14,17H,4-6,9-13H2,1-3H3
InChIKeyXZWVXHFBHIIRKS-UHFFFAOYSA-N
XLogP3.08
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol
CID 112540189
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849
2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
CID 112540026
2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540418
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile
CID 83979815
2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540347
3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 82888429
1-(4-butoxy-3-ethoxyphenyl)butan-1-ol
CID 83952160
2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 51675076

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (CID 112540186) is 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is CCCCOc1ccc(C(C#N)N2CCN(C)CC2)cc1OCC.
What is the InChIKey of 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is XZWVXHFBHIIRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-4-6-13-24-18-8-7-16(14-19(18)23-5-2)17(15-20)22-11-9-21(3)10-12-22/h7-8,14,17H,4-6,9-13H2,1-3H3.
What are the key properties of 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 331.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112540186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).