3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile

C17H23N3O2 — CID 124740540

IUPAC3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile
SMILESC[C@H](c1cccc(C#N)c1)N1CCN(C(=O)C(C)(C)O)CC1
InChIInChI=1S/C17H23N3O2/c1-13(15-6-4-5-14(11-15)12-18)19-7-9-20(10-8-19)16(21)17(2,3)22/h4-6,11,13,22H,7-10H2,1-3H3/t13-/m1/s1
InChIKeyUUIHGAPTDJHLCT-CYBMUJFWSA-N
MW301.39 g/mol
LogP1.53
Rot. Bonds3

About 3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile

3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile (PubChem CID 124740540) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile
PubChem CID124740540
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile
SMILESC[C@H](c1cccc(C#N)c1)N1CCN(C(=O)C(C)(C)O)CC1
InChIInChI=1S/C17H23N3O2/c1-13(15-6-4-5-14(11-15)12-18)19-7-9-20(10-8-19)16(21)17(2,3)22/h4-6,11,13,22H,7-10H2,1-3H3/t13-/m1/s1
InChIKeyUUIHGAPTDJHLCT-CYBMUJFWSA-N
XLogP1.53
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile
CID 99824229
3-[1-(4-aminopiperidin-1-yl)ethyl]benzonitrile
CID 63990737
3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile
CID 63991730
3-[1-(3-aminopiperidin-1-yl)ethyl]benzonitrile
CID 63991329
3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile
CID 115900500
2-[4-(3-cyanobenzoyl)piperazin-1-yl]propanamide
CID 110750457
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 86928453
N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 97068980
2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65067951
4-[4-(1-pyridin-3-ylethyl)piperazine-1-carbonyl]benzonitrile
CID 56790884
2-hydroxy-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 59855855
3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid
CID 2050859

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile (CID 124740540) is 3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile is C[C@H](c1cccc(C#N)c1)N1CCN(C(=O)C(C)(C)O)CC1.
What is the InChIKey of 3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile?
The InChIKey is UUIHGAPTDJHLCT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-13(15-6-4-5-14(11-15)12-18)19-7-9-20(10-8-19)16(21)17(2,3)22/h4-6,11,13,22H,7-10H2,1-3H3/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile?
3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile has a molecular weight of 301.39 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 124740540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).