2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide

C25H37N5O2 — CID 55432605

IUPAC2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C25H37N5O2/c1-21-16-22(2)18-23(17-21)30(11-7-8-26)25(32)20-28-14-12-27(13-15-28)19-24(31)29-9-5-3-4-6-10-29/h16-18H,3-7,9-15,19-20H2,1-2H3
InChIKeyHHVSNANURYPYHW-UHFFFAOYSA-N
MW439.60 g/mol
LogP2.57
Rot. Bonds7

About 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide

2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide (PubChem CID 55432605) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
PubChem CID55432605
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C25H37N5O2/c1-21-16-22(2)18-23(17-21)30(11-7-8-26)25(32)20-28-14-12-27(13-15-28)19-24(31)29-9-5-3-4-6-10-29/h16-18H,3-7,9-15,19-20H2,1-2H3
InChIKeyHHVSNANURYPYHW-UHFFFAOYSA-N
XLogP2.57
TPSA70.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide with MolForge

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Related Compounds

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 55409358
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 55915777
N-(2-cyanoethyl)-2-(2,6-dimethylmorpholin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 51173567
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
CID 112840505
2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 2393435
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide
CID 87038127
N-(3,5-dimethylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 113168438
N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 39020433
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 24613826
N-(2-cyanoethyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 78789242
N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide
CID 112826142
2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]butanenitrile
CID 63339094

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide (CID 55432605) is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)c1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is HHVSNANURYPYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-21-16-22(2)18-23(17-21)30(11-7-8-26)25(32)20-28-14-12-27(13-15-28)19-24(31)29-9-5-3-4-6-10-29/h16-18H,3-7,9-15,19-20H2,1-2H3.
What are the key properties of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 439.60 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 55432605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).