4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one

C16H22ClN3O2 — CID 52625077

IUPAC4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one
SMILESCC(C)N(CC(=O)N1CCNC(=O)C1)Cc1cccc(Cl)c1
InChIInChI=1S/C16H22ClN3O2/c1-12(2)20(9-13-4-3-5-14(17)8-13)11-16(22)19-7-6-18-15(21)10-19/h3-5,8,12H,6-7,9-11H2,1-2H3,(H,18,21)
InChIKeySEZCDCQVFYEYQE-UHFFFAOYSA-N
MW323.82 g/mol
LogP1.51
Rot. Bonds5

About 4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one

4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one (PubChem CID 52625077) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one
PubChem CID52625077
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one
SMILESCC(C)N(CC(=O)N1CCNC(=O)C1)Cc1cccc(Cl)c1
InChIInChI=1S/C16H22ClN3O2/c1-12(2)20(9-13-4-3-5-14(17)8-13)11-16(22)19-7-6-18-15(21)10-19/h3-5,8,12H,6-7,9-11H2,1-2H3,(H,18,21)
InChIKeySEZCDCQVFYEYQE-UHFFFAOYSA-N
XLogP1.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[benzyl(propan-2-yl)amino]acetyl]piperazin-2-one
CID 34557661
ethyl 2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetate
CID 60775299
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111305731
4-[2-(3-methylphenyl)acetyl]piperazin-2-one
CID 55126787
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea
CID 166251115
4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one
CID 31095104
4-[2-[benzyl(cyclohexyl)amino]acetyl]piperazin-2-one
CID 71891023
4-[5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carbonyl]piperazin-2-one
CID 52903063
4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one
CID 158029999
4-[2-[2-(3-chlorophenyl)piperazin-1-yl]acetyl]piperazin-2-one;hydrochloride
CID 120770878
2-[(3-chlorophenyl)methyl-propan-2-ylamino]-N-(phenylcarbamoyl)acetamide
CID 60512943

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one?
The IUPAC name of 4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one (CID 52625077) is 4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one is CC(C)N(CC(=O)N1CCNC(=O)C1)Cc1cccc(Cl)c1.
What is the InChIKey of 4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one?
The InChIKey is SEZCDCQVFYEYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-12(2)20(9-13-4-3-5-14(17)8-13)11-16(22)19-7-6-18-15(21)10-19/h3-5,8,12H,6-7,9-11H2,1-2H3,(H,18,21).
What are the key properties of 4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one?
4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one has a molecular weight of 323.82 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one is sourced from PubChem (CID 52625077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).