2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C22H33N5O2 — CID 87013786

IUPAC2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCCN(CC(C)C#N)C(=O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C22H33N5O2/c1-5-27(14-17(2)13-23)21(29)16-26-11-9-25(10-12-26)15-20(28)24-22-18(3)7-6-8-19(22)4/h6-8,17H,5,9-12,14-16H2,1-4H3,(H,24,28)
InChIKeyDYHOSGQBRCMGTF-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.87
Rot. Bonds8

About 2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 87013786) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID87013786
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCCN(CC(C)C#N)C(=O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C22H33N5O2/c1-5-27(14-17(2)13-23)21(29)16-26-11-9-25(10-12-26)15-20(28)24-22-18(3)7-6-8-19(22)4/h6-8,17H,5,9-12,14-16H2,1-4H3,(H,24,28)
InChIKeyDYHOSGQBRCMGTF-UHFFFAOYSA-N
XLogP1.87
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[2-(dipropylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 8917545
N-(2-cyanopropyl)-N-ethyl-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 87012625
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]piperazin-1-yl]acetamide
CID 8744383
2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8917291
ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate
CID 95099547
N-(2,6-dimethylphenyl)-2-[4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 8744949
N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-methylbutanoyl]piperazin-1-yl]acetamide
CID 30289764
2-(4-butylpiperazin-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 11666629
2-[4-[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8917657
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 9435748
2-[4-(1-aminoethyl)piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide;hydrochloride
CID 119920937
N-(2,6-dimethylphenyl)-2-[4-[2-methyl-3-(methylamino)propanoyl]piperazin-1-yl]acetamide
CID 119833398

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 87013786) is 2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is CCN(CC(C)C#N)C(=O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1.
What is the InChIKey of 2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is DYHOSGQBRCMGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-5-27(14-17(2)13-23)21(29)16-26-11-9-25(10-12-26)15-20(28)24-22-18(3)7-6-8-19(22)4/h6-8,17H,5,9-12,14-16H2,1-4H3,(H,24,28).
What are the key properties of 2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 399.54 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 87013786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).