N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide

C16H30N4O2 — CID 95315523

IUPACN-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide
SMILESCN(CCC#N)C(=O)CN1CCN(C[C@H](O)C(C)(C)C)CC1
InChIInChI=1S/C16H30N4O2/c1-16(2,3)14(21)12-19-8-10-20(11-9-19)13-15(22)18(4)7-5-6-17/h14,21H,5,7-13H2,1-4H3/t14-/m0/s1
InChIKeyBYPOARLEJXCZHK-AWEZNQCLSA-N
MW310.44 g/mol
LogP0.38
Rot. Bonds6

About N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide

N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 95315523) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide
PubChem CID95315523
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC NameN-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide
SMILESCN(CCC#N)C(=O)CN1CCN(C[C@H](O)C(C)(C)C)CC1
InChIInChI=1S/C16H30N4O2/c1-16(2,3)14(21)12-19-8-10-20(11-9-19)13-15(22)18(4)7-5-6-17/h14,21H,5,7-13H2,1-4H3/t14-/m0/s1
InChIKeyBYPOARLEJXCZHK-AWEZNQCLSA-N
XLogP0.38
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-N-methylacetamide
CID 95308677
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CID 43288869
4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile
CID 95309198
N-(2-cyanoethyl)-2-(4,4-diethylpiperidin-1-yl)-N-methylacetamide
CID 63160697
N-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide
CID 61419019
N-(2-cyanoethyl)-N-methyl-2-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]acetamide
CID 30807597
N-(2-cyanoethyl)-2-(3,4-dimethylpiperidin-1-yl)-N-methylacetamide
CID 115873414
N-(2-cyanoethyl)-N-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 43214087
N-(2-cyanoethyl)-N-methyl-2-[2-propan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 75451491
N-(2-cyanoethyl)-N-methyl-2-(3-methylpiperidin-1-yl)acetamide
CID 43214011
N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-methylpiperazin-1-yl]acetamide
CID 104975233
1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63032762

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide (CID 95315523) is N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide is CN(CCC#N)C(=O)CN1CCN(C[C@H](O)C(C)(C)C)CC1.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is BYPOARLEJXCZHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-16(2,3)14(21)12-19-8-10-20(11-9-19)13-15(22)18(4)7-5-6-17/h14,21H,5,7-13H2,1-4H3/t14-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide?
N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 310.44 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 95315523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).