methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate

C19H20N4O2 — CID 122157758

IUPACmethyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C19H20N4O2/c1-25-19(24)17-7-3-2-5-16(17)14-22-9-11-23(12-10-22)18-15(13-20)6-4-8-21-18/h2-8H,9-12,14H2,1H3
InChIKeyXWCVBWRTWVCPMA-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.06
Rot. Bonds4

About methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate

methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate (PubChem CID 122157758) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate
PubChem CID122157758
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Namemethyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C19H20N4O2/c1-25-19(24)17-7-3-2-5-16(17)14-22-9-11-23(12-10-22)18-15(13-20)6-4-8-21-18/h2-8H,9-12,14H2,1H3
InChIKeyXWCVBWRTWVCPMA-UHFFFAOYSA-N
XLogP2.06
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 31618852
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031869
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031993
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031848
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 134032020
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 10337040
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 10070201
methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
CID 18536303
methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate
CID 63340452

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate (CID 122157758) is methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate is COC(=O)c1ccccc1CN1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate?
The InChIKey is XWCVBWRTWVCPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-25-19(24)17-7-3-2-5-16(17)14-22-9-11-23(12-10-22)18-15(13-20)6-4-8-21-18/h2-8H,9-12,14H2,1H3.
What are the key properties of methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate?
methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate has a molecular weight of 336.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 122157758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).