methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate

C16H19N3O3 — CID 54788465

IUPACmethyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCN(CCC#N)CC2)c1
InChIInChI=1S/C16H19N3O3/c1-22-16(21)14-5-2-4-13(12-14)15(20)19-10-8-18(9-11-19)7-3-6-17/h2,4-5,12H,3,7-11H2,1H3
InChIKeyVTCHUCJTHQPJOI-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.14
Rot. Bonds4

About methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate

methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate (PubChem CID 54788465) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate
PubChem CID54788465
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namemethyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCN(CCC#N)CC2)c1
InChIInChI=1S/C16H19N3O3/c1-22-16(21)14-5-2-4-13(12-14)15(20)19-10-8-18(9-11-19)7-3-6-17/h2,4-5,12H,3,7-11H2,1H3
InChIKeyVTCHUCJTHQPJOI-UHFFFAOYSA-N
XLogP1.14
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile
CID 115347859
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
CID 78884953
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile
CID 28705418
methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate
CID 55760139
3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile
CID 115347996
methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate
CID 176515172
3-(4-propylpiperazine-1-carbonyl)benzoic acid
CID 43452662
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096
[4-(3-aminopropyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 28705903
methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate
CID 3853869
3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile
CID 107207970

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate (CID 54788465) is methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCN(CCC#N)CC2)c1.
What is the InChIKey of methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate?
The InChIKey is VTCHUCJTHQPJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-22-16(21)14-5-2-4-13(12-14)15(20)19-10-8-18(9-11-19)7-3-6-17/h2,4-5,12H,3,7-11H2,1H3.
What are the key properties of methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate?
methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate has a molecular weight of 301.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 54788465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).