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

C15H23ClN4O2 — CID 56802499

IUPAC2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
SMILESCC(O)CN1CCN(C(=O)CN(C)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C15H23ClN4O2/c1-12(21)10-19-5-7-20(8-6-19)15(22)11-18(2)14-4-3-13(16)9-17-14/h3-4,9,12,21H,5-8,10-11H2,1-2H3
InChIKeyMWXMTNBQGQVBQI-UHFFFAOYSA-N
MW326.83 g/mol
LogP0.70
Rot. Bonds5

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

2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone (PubChem CID 56802499) has the molecular formula C15H23ClN4O2 and a molecular weight of 326.83 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
PubChem CID56802499
Molecular FormulaC15H23ClN4O2
Molecular Weight326.83 g/mol
Exact Mass326.15
IUPAC Name2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
SMILESCC(O)CN1CCN(C(=O)CN(C)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C15H23ClN4O2/c1-12(21)10-19-5-7-20(8-6-19)15(22)11-18(2)14-4-3-13(16)9-17-14/h3-4,9,12,21H,5-8,10-11H2,1-2H3
InChIKeyMWXMTNBQGQVBQI-UHFFFAOYSA-N
XLogP0.70
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 50.70
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-(2-hydroxypropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone (CID 56802499) is 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone is CC(O)CN1CCN(C(=O)CN(C)c2ccc(Cl)cn2)CC1.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone?
The InChIKey is MWXMTNBQGQVBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O2/c1-12(21)10-19-5-7-20(8-6-19)15(22)11-18(2)14-4-3-13(16)9-17-14/h3-4,9,12,21H,5-8,10-11H2,1-2H3.
What are the key properties of 2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone?
2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone has a molecular weight of 326.83 g/mol, XLogP of 0.70, 5 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-(2-hydroxypropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 56802499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).