(2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one

C16H31N3O2 — CID 95320713

IUPAC(2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
SMILESC[C@H](O)CN1CCN([C@@H](C)C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H31N3O2/c1-14(20)13-17-9-11-18(12-10-17)15(2)16(21)19-7-5-3-4-6-8-19/h14-15,20H,3-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyXRUHKSYWKZIGHX-GJZGRUSLSA-N
MW297.44 g/mol
LogP0.78
Rot. Bonds4

About (2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one

(2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one (PubChem CID 95320713) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
PubChem CID95320713
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name(2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
SMILESC[C@H](O)CN1CCN([C@@H](C)C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H31N3O2/c1-14(20)13-17-9-11-18(12-10-17)15(2)16(21)19-7-5-3-4-6-8-19/h14-15,20H,3-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyXRUHKSYWKZIGHX-GJZGRUSLSA-N
XLogP0.78
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

2-[4-(1-aminopropan-2-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 63340162
1-(azacyclododec-1-yl)propan-2-ol
CID 58868254
1-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-2-one
CID 95607304
1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
CID 4961557
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 78808588
N-butan-2-yl-2-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]acetamide
CID 134045373
1-(azepan-1-yl)-2-(4-hydroxypiperidin-1-yl)propan-1-one
CID 60676901
1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-one
CID 43083770
2-[4-(hydroxymethyl)piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 60769000
cyclohexyl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 82120186
N-cyclopropyl-2-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]acetamide
CID 127274229

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one (CID 95320713) is (2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one is C[C@H](O)CN1CCN([C@@H](C)C(=O)N2CCCCCC2)CC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one?
The InChIKey is XRUHKSYWKZIGHX-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-14(20)13-17-9-11-18(12-10-17)15(2)16(21)19-7-5-3-4-6-8-19/h14-15,20H,3-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one?
(2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one has a molecular weight of 297.44 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 95320713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).