1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone

C17H34N4O2 — CID 97328808

IUPAC1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone
SMILESCN1CCN(C[C@@H](O)CN(C)CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H34N4O2/c1-18-9-11-20(12-10-18)14-16(22)13-19(2)15-17(23)21-7-5-3-4-6-8-21/h16,22H,3-15H2,1-2H3/t16-/m0/s1
InChIKeyLPAYVYCWDSSBGO-INIZCTEOSA-N
MW326.49 g/mol
LogP-0.07
Rot. Bonds6

About 1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone

1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone (PubChem CID 97328808) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone
PubChem CID97328808
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Name1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone
SMILESCN1CCN(C[C@@H](O)CN(C)CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H34N4O2/c1-18-9-11-20(12-10-18)14-16(22)13-19(2)15-17(23)21-7-5-3-4-6-8-21/h16,22H,3-15H2,1-2H3/t16-/m0/s1
InChIKeyLPAYVYCWDSSBGO-INIZCTEOSA-N
XLogP-0.07
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone (CID 97328808) is 1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone is CN1CCN(C[C@@H](O)CN(C)CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone?
The InChIKey is LPAYVYCWDSSBGO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-18-9-11-20(12-10-18)14-16(22)13-19(2)15-17(23)21-7-5-3-4-6-8-21/h16,22H,3-15H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone?
1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone has a molecular weight of 326.49 g/mol, XLogP of -0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]ethanone is sourced from PubChem (CID 97328808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).