butyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate

C18H25N3O2 — CID 70259207

IUPACbutyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate
SMILESCCCCOC(=O)c1cc(N2CCNCC2)ccc1C(C)C#N
InChIInChI=1S/C18H25N3O2/c1-3-4-11-23-18(22)17-12-15(21-9-7-20-8-10-21)5-6-16(17)14(2)13-19/h5-6,12,14,20H,3-4,7-11H2,1-2H3
InChIKeyMTUOQNFIAAJNKU-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.68
Rot. Bonds6

About butyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate

butyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate (PubChem CID 70259207) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is butyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate.

Molecular Properties

Compound Namebutyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate
PubChem CID70259207
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Namebutyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate
SMILESCCCCOC(=O)c1cc(N2CCNCC2)ccc1C(C)C#N
InChIInChI=1S/C18H25N3O2/c1-3-4-11-23-18(22)17-12-15(21-9-7-20-8-10-21)5-6-16(17)14(2)13-19/h5-6,12,14,20H,3-4,7-11H2,1-2H3
InChIKeyMTUOQNFIAAJNKU-UHFFFAOYSA-N
XLogP2.68
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
CID 158696483
1-[2-(1-methoxyethyl)-5-piperazin-1-ylphenyl]ethanone
CID 177194654
propyl 3-piperazin-1-ylbenzoate
CID 175170803
butyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile
CID 67703543
1-(2-amino-5-piperazin-1-ylphenyl)ethanone
CID 104612700
1-(3-butoxy-4-tert-butylphenyl)piperazine
CID 89492946
[(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
CID 67822026
3-(2-amino-4-piperazin-1-ylphenoxy)propyl acetate
CID 172562086
propyl 4-imidazolidin-1-ylbenzoate
CID 141172883
(4-piperazin-1-ylphenyl) butanoate
CID 123824502
1-(4-hexoxy-3-methylphenyl)piperazine
CID 63214255
methyl 2-butoxy-5-piperidin-1-ylbenzoate
CID 70668646

Frequently Asked Questions

What is the IUPAC name of butyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate?
The IUPAC name of butyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate (CID 70259207) is butyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate.
What is the SMILES notation for butyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate?
The canonical SMILES for butyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate is CCCCOC(=O)c1cc(N2CCNCC2)ccc1C(C)C#N.
What is the InChIKey of butyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate?
The InChIKey is MTUOQNFIAAJNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-4-11-23-18(22)17-12-15(21-9-7-20-8-10-21)5-6-16(17)14(2)13-19/h5-6,12,14,20H,3-4,7-11H2,1-2H3.
What are the key properties of butyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate?
butyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate has a molecular weight of 315.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate is sourced from PubChem (CID 70259207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).