methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate

C15H19N3O2 — CID 65421416

IUPACmethyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(C#N)N2CCN(C)CC2)cc1
InChIInChI=1S/C15H19N3O2/c1-17-7-9-18(10-8-17)14(11-16)12-3-5-13(6-4-12)15(19)20-2/h3-6,14H,7-10H2,1-2H3
InChIKeyBXKCWCLOFHIWAO-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.29
Rot. Bonds3

About methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate

methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate (PubChem CID 65421416) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate
PubChem CID65421416
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(C#N)N2CCN(C)CC2)cc1
InChIInChI=1S/C15H19N3O2/c1-17-7-9-18(10-8-17)14(11-16)12-3-5-13(6-4-12)15(19)20-2/h3-6,14H,7-10H2,1-2H3
InChIKeyBXKCWCLOFHIWAO-UHFFFAOYSA-N
XLogP1.29
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[cyano(piperidin-1-yl)methyl]benzoate
CID 43802919
methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 51925867
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65419662
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 79980097
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
2-(4-acetylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetonitrile
CID 84757647
2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78823959
2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350465
2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540214
methyl 4-[[2-[[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate
CID 16813627

Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate (CID 65421416) is methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate is COC(=O)c1ccc(C(C#N)N2CCN(C)CC2)cc1.
What is the InChIKey of methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate?
The InChIKey is BXKCWCLOFHIWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-17-7-9-18(10-8-17)14(11-16)12-3-5-13(6-4-12)15(19)20-2/h3-6,14H,7-10H2,1-2H3.
What are the key properties of methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate?
methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate has a molecular weight of 273.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 65421416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).