methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate

C16H21N3O2 — CID 177042407

IUPACmethyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H21N3O2/c1-21-16(20)3-2-8-18-9-11-19(12-10-18)15-6-4-14(13-17)5-7-15/h4-7H,2-3,8-12H2,1H3
InChIKeyGVWGYJAZIOTWLH-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.63
Rot. Bonds5

About methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate

methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate (PubChem CID 177042407) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate
PubChem CID177042407
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H21N3O2/c1-21-16(20)3-2-8-18-9-11-19(12-10-18)15-6-4-14(13-17)5-7-15/h4-7H,2-3,8-12H2,1H3
InChIKeyGVWGYJAZIOTWLH-UHFFFAOYSA-N
XLogP1.63
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate
CID 19391362
4-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 131887743
4-[4-[5-(4-cyanophenoxy)pentyl]piperazin-1-yl]benzonitrile
CID 67131816
4-cyano-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266430
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
N-(4-cyanophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 30400948
4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
4-cyano-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224510
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
methyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate
CID 19391335
3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 39990286
methyl 4-(4-piperazin-1-ylphenoxy)butanoate
CID 115410755

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate (CID 177042407) is methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate is COC(=O)CCCN1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate?
The InChIKey is GVWGYJAZIOTWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-21-16(20)3-2-8-18-9-11-19(12-10-18)15-6-4-14(13-17)5-7-15/h4-7H,2-3,8-12H2,1H3.
What are the key properties of methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate?
methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate has a molecular weight of 287.36 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 177042407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).