(2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one

C16H21N3O2 — CID 61162867

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
SMILESC#CCN1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIInChI=1S/C16H21N3O2/c1-2-7-18-8-10-19(11-9-18)16(21)15(17)12-13-3-5-14(20)6-4-13/h1,3-6,15,20H,7-12,17H2/t15-/m0/s1
InChIKeyGIITVIOAPUFTIC-HNNXBMFYSA-N
MW287.36 g/mol
LogP0.04
Rot. Bonds4

About (2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one

(2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one (PubChem CID 61162867) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
PubChem CID61162867
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
SMILESC#CCN1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIInChI=1S/C16H21N3O2/c1-2-7-18-8-10-19(11-9-18)16(21)15(17)12-13-3-5-14(20)6-4-13/h1,3-6,15,20H,7-12,17H2/t15-/m0/s1
InChIKeyGIITVIOAPUFTIC-HNNXBMFYSA-N
XLogP0.04
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 76891869
(2S)-2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148035
(2R)-2-amino-3-(4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)propan-1-one
CID 104904641
2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 60962945
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 70065985
(2S)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61148613
(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 107220612
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]piperidine-3-carboxamide
CID 104904525
(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148000
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 104905127
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107222863

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one (CID 61162867) is (2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one is C#CCN1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one?
The InChIKey is GIITVIOAPUFTIC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-7-18-8-10-19(11-9-18)16(21)15(17)12-13-3-5-14(20)6-4-13/h1,3-6,15,20H,7-12,17H2/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one?
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one has a molecular weight of 287.36 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 61162867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).