(2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one

C20H31N3O2 — CID 129370471

IUPAC(2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one
SMILESCC(=O)N1CCN(C(=O)[C@H](C)N[C@@H](C)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C20H31N3O2/c1-14(2)18-6-8-19(9-7-18)15(3)21-16(4)20(25)23-12-10-22(11-13-23)17(5)24/h6-9,14-16,21H,10-13H2,1-5H3/t15-,16-/m0/s1
InChIKeyPWEUTSDWPKNYIK-HOTGVXAUSA-N
MW345.49 g/mol
LogP2.54
Rot. Bonds5

About (2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one

(2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one (PubChem CID 129370471) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one
PubChem CID129370471
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one
SMILESCC(=O)N1CCN(C(=O)[C@H](C)N[C@@H](C)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C20H31N3O2/c1-14(2)18-6-8-19(9-7-18)15(3)21-16(4)20(25)23-12-10-22(11-13-23)17(5)24/h6-9,14-16,21H,10-13H2,1-5H3/t15-,16-/m0/s1
InChIKeyPWEUTSDWPKNYIK-HOTGVXAUSA-N
XLogP2.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one with MolForge

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Related Compounds

1-(azepan-1-yl)-2-[1-(4-fluorophenyl)ethylamino]propan-1-one
CID 60676626
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one
CID 81347605
1-[4-[1-(4-propan-2-ylphenyl)ethylamino]piperidin-1-yl]ethanone
CID 43223361
2-[1-(4-ethoxyphenyl)ethylamino]-1-morpholin-4-ylpropan-1-one
CID 47016534
N-[4-[1-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]ethyl]phenyl]cyclopropanecarboxamide
CID 47025310
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-propan-2-ylbenzamide
CID 110369681
1-(azepan-1-yl)-2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]propan-1-one
CID 81353078
1-piperidin-1-yl-2-(1-pyridin-3-ylethylamino)propan-1-one
CID 43396360
1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone
CID 163789596
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one
CID 60676820
2-[1-(4-chlorophenyl)propylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115576764

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one?
The IUPAC name of (2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one (CID 129370471) is (2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one.
What is the SMILES notation for (2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one?
The canonical SMILES for (2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one is CC(=O)N1CCN(C(=O)[C@H](C)N[C@@H](C)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of (2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one?
The InChIKey is PWEUTSDWPKNYIK-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-14(2)18-6-8-19(9-7-18)15(3)21-16(4)20(25)23-12-10-22(11-13-23)17(5)24/h6-9,14-16,21H,10-13H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of (2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one?
(2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one has a molecular weight of 345.49 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one is sourced from PubChem (CID 129370471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).