methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate

C20H26N4O2 — CID 56890848

IUPACmethyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccc(N(C)C)nc3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-22(2)19-9-4-16(14-21-19)15-23-10-12-24(13-11-23)18-7-5-17(6-8-18)20(25)26-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyJWUSJOBCSJUUQP-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.26
Rot. Bonds5

About methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate

methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate (PubChem CID 56890848) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate
PubChem CID56890848
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Namemethyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccc(N(C)C)nc3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-22(2)19-9-4-16(14-21-19)15-23-10-12-24(13-11-23)18-7-5-17(6-8-18)20(25)26-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyJWUSJOBCSJUUQP-UHFFFAOYSA-N
XLogP2.26
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662
1-[[6-(dimethylamino)-3-pyridinyl]methyl]piperidin-4-ol
CID 145197805
methyl 1-[[6-(dimethylamino)-3-pyridinyl]methyl]azetidine-3-carboxylate
CID 155956657
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-methyl-1,4-diazepan-5-one
CID 77082192
methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 121249779
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
methyl 4-[(4-ethenylpiperazin-1-yl)methyl]benzoate
CID 129109029
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate
CID 42291245

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate (CID 56890848) is methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(Cc3ccc(N(C)C)nc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate?
The InChIKey is JWUSJOBCSJUUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-22(2)19-9-4-16(14-21-19)15-23-10-12-24(13-11-23)18-7-5-17(6-8-18)20(25)26-3/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate?
methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate has a molecular weight of 354.45 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 56890848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).