N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide

C22H33N3O2 — CID 50983685

IUPACN-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide
SMILESCc1cccc(NC(=O)CC(=O)N2CCC(C(C)N3CCCC3)CC2)c1C
InChIInChI=1S/C22H33N3O2/c1-16-7-6-8-20(17(16)2)23-21(26)15-22(27)25-13-9-19(10-14-25)18(3)24-11-4-5-12-24/h6-8,18-19H,4-5,9-15H2,1-3H3,(H,23,26)
InChIKeyZLMLAZDSAXEULW-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.35
Rot. Bonds5

About N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide

N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide (PubChem CID 50983685) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide
PubChem CID50983685
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC NameN-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide
SMILESCc1cccc(NC(=O)CC(=O)N2CCC(C(C)N3CCCC3)CC2)c1C
InChIInChI=1S/C22H33N3O2/c1-16-7-6-8-20(17(16)2)23-21(26)15-22(27)25-13-9-19(10-14-25)18(3)24-11-4-5-12-24/h6-8,18-19H,4-5,9-15H2,1-3H3,(H,23,26)
InChIKeyZLMLAZDSAXEULW-UHFFFAOYSA-N
XLogP3.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950321
N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944753
3-oxo-N-(2-propan-2-ylphenyl)-3-pyrrolidin-1-ylpropanamide
CID 108942028
3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide
CID 50970257
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]azanium
CID 9288048
N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950685
3-oxo-3-piperidin-1-yl-N-(2-propan-2-ylphenyl)propanamide
CID 108942407
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide
CID 131894427
N-butan-2-yl-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 42927926
3-oxo-N-(2-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropanamide
CID 108942056
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944418

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide (CID 50983685) is N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide is Cc1cccc(NC(=O)CC(=O)N2CCC(C(C)N3CCCC3)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide?
The InChIKey is ZLMLAZDSAXEULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-16-7-6-8-20(17(16)2)23-21(26)15-22(27)25-13-9-19(10-14-25)18(3)24-11-4-5-12-24/h6-8,18-19H,4-5,9-15H2,1-3H3,(H,23,26).
What are the key properties of N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide?
N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide has a molecular weight of 371.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide is sourced from PubChem (CID 50983685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).