N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide

C22H27N3O2 — CID 110812883

IUPACN-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide
SMILESCc1ccc(C)c(CC(=O)N2CCN(C(=O)NCc3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3O2/c1-17-8-9-18(2)20(14-17)15-21(26)24-10-12-25(13-11-24)22(27)23-16-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,23,27)
InChIKeyGHLJCUVGSSYQGE-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.90
Rot. Bonds4

About N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide

N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide (PubChem CID 110812883) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide
PubChem CID110812883
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide
SMILESCc1ccc(C)c(CC(=O)N2CCN(C(=O)NCc3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3O2/c1-17-8-9-18(2)20(14-17)15-21(26)24-10-12-25(13-11-24)22(27)23-16-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,23,27)
InChIKeyGHLJCUVGSSYQGE-UHFFFAOYSA-N
XLogP2.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019626
N-benzyl-4-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113106580
N-benzyl-4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxamide
CID 38828911
N-benzyl-4-(3-methylbenzoyl)piperazine-1-carboxamide
CID 23855406
N-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxamide
CID 110813034
methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801365
N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide
CID 110811324
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenylethanone
CID 113075441
2-(2,5-dimethylphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 92681315
4-(2-methoxyacetyl)-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 87003706
N-benzylazonane-1-carboxamide
CID 130689649
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide (CID 110812883) is N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide is Cc1ccc(C)c(CC(=O)N2CCN(C(=O)NCc3ccccc3)CC2)c1.
What is the InChIKey of N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide?
The InChIKey is GHLJCUVGSSYQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-17-8-9-18(2)20(14-17)15-21(26)24-10-12-25(13-11-24)22(27)23-16-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,23,27).
What are the key properties of N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide?
N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide is sourced from PubChem (CID 110812883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).