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

C17H20N4O2 — CID 152883392

IUPAC[4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl] benzoate
SMILESNc1ccc(CN2CCN(OC(=O)c3ccccc3)CC2)cn1
InChIInChI=1S/C17H20N4O2/c18-16-7-6-14(12-19-16)13-20-8-10-21(11-9-20)23-17(22)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H2,18,19)
InChIKeyUBXSOCQRLNTHGU-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.55
Rot. Bonds4

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

[4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl] benzoate (PubChem CID 152883392) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is [4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl] benzoate.

Molecular Properties

Compound Name[4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl] benzoate
PubChem CID152883392
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name[4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl] benzoate
SMILESNc1ccc(CN2CCN(OC(=O)c3ccccc3)CC2)cn1
InChIInChI=1S/C17H20N4O2/c18-16-7-6-14(12-19-16)13-20-8-10-21(11-9-20)23-17(22)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H2,18,19)
InChIKeyUBXSOCQRLNTHGU-UHFFFAOYSA-N
XLogP1.55
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl]ethanol
CID 55046739
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
[1-[(6-amino-3-pyridinyl)methyl]piperidin-4-yl]methanol
CID 62176467
5-[[4-[(4-cyclobutylphenyl)methyl]piperazin-1-yl]methyl]pyridin-2-amine
CID 143896367
5-[(4-propan-2-ylpiperidin-1-yl)methyl]pyridin-2-amine
CID 104870271
methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 121249779
(1,1-dioxo-1,4-thiazinan-4-yl) benzoate
CID 12708317
5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]pyridin-2-amine
CID 63633712
5-(1,3-dihydroisoindol-2-ylmethyl)pyridine-2-carboxylic acid
CID 117213210
1-(6-amino-3-pyridinyl)-4-benzylpiperazin-2-one
CID 69235175
5-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyridin-2-amine
CID 43461948
1-[(6-amino-3-pyridinyl)methyl]piperidin-3-ol
CID 62207915

Frequently Asked Questions

What is the IUPAC name of [4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl] benzoate?
The IUPAC name of [4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl] benzoate (CID 152883392) is [4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl] benzoate.
What is the SMILES notation for [4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl] benzoate?
The canonical SMILES for [4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl] benzoate is Nc1ccc(CN2CCN(OC(=O)c3ccccc3)CC2)cn1.
What is the InChIKey of [4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl] benzoate?
The InChIKey is UBXSOCQRLNTHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c18-16-7-6-14(12-19-16)13-20-8-10-21(11-9-20)23-17(22)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H2,18,19).
What are the key properties of [4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl] benzoate?
[4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl] benzoate has a molecular weight of 312.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl] benzoate is sourced from PubChem (CID 152883392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).