2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide

C22H33N5O2 — CID 87013547

IUPAC2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCc1cccc(N(CCC#N)C(=O)CN2CCN(CC(=O)NC(C)C)CC2)c1C
InChIInChI=1S/C22H33N5O2/c1-17(2)24-21(28)15-25-11-13-26(14-12-25)16-22(29)27(10-6-9-23)20-8-5-7-18(3)19(20)4/h5,7-8,17H,6,10-16H2,1-4H3,(H,24,28)
InChIKeyCECOPHGLKNHWMU-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.69
Rot. Bonds8

About 2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 87013547) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID87013547
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCc1cccc(N(CCC#N)C(=O)CN2CCN(CC(=O)NC(C)C)CC2)c1C
InChIInChI=1S/C22H33N5O2/c1-17(2)24-21(28)15-25-11-13-26(14-12-25)16-22(29)27(10-6-9-23)20-8-5-7-18(3)19(20)4/h5,7-8,17H,6,10-16H2,1-4H3,(H,24,28)
InChIKeyCECOPHGLKNHWMU-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 110897569
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
CID 112840505
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 87014450
1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 87013528
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[1-(4-methoxyphenyl)ethyl-methylamino]acetamide
CID 87012590
2-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 32720430
N-(2-cyanoethyl)-2-[(4-cyanophenyl)methyl-propan-2-ylamino]-N-(2,3-dimethylphenyl)acetamide
CID 86869610
N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515046
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8582991
N-(2-cyanoethyl)-2-(2-cyanophenoxy)-N-(2,3-dimethylphenyl)acetamide
CID 86978990
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]acetamide
CID 87013821
N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8543225

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 87013547) is 2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide is Cc1cccc(N(CCC#N)C(=O)CN2CCN(CC(=O)NC(C)C)CC2)c1C.
What is the InChIKey of 2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is CECOPHGLKNHWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-17(2)24-21(28)15-25-11-13-26(14-12-25)16-22(29)27(10-6-9-23)20-8-5-7-18(3)19(20)4/h5,7-8,17H,6,10-16H2,1-4H3,(H,24,28).
What are the key properties of 2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 399.54 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 87013547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).