2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone

C16H25ClN4O2 — CID 95350952

IUPAC2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone
SMILESCC[C@H](O)CN1CCN(C(=O)CN(C)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C16H25ClN4O2/c1-3-14(22)11-20-6-8-21(9-7-20)16(23)12-19(2)15-5-4-13(17)10-18-15/h4-5,10,14,22H,3,6-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyMZRDUEBGEWFOKL-AWEZNQCLSA-N
MW340.86 g/mol
LogP1.09
Rot. Bonds6

About 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone

2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone (PubChem CID 95350952) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone
PubChem CID95350952
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Name2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone
SMILESCC[C@H](O)CN1CCN(C(=O)CN(C)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C16H25ClN4O2/c1-3-14(22)11-20-6-8-21(9-7-20)16(23)12-19(2)15-5-4-13(17)10-18-15/h4-5,10,14,22H,3,6-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyMZRDUEBGEWFOKL-AWEZNQCLSA-N
XLogP1.09
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone (CID 95350952) is 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone is CC[C@H](O)CN1CCN(C(=O)CN(C)c2ccc(Cl)cn2)CC1.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone?
The InChIKey is MZRDUEBGEWFOKL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-3-14(22)11-20-6-8-21(9-7-20)16(23)12-19(2)15-5-4-13(17)10-18-15/h4-5,10,14,22H,3,6-9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone?
2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone has a molecular weight of 340.86 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 95350952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).