3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide

C24H31N3O2 — CID 108949330

IUPAC3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide
SMILESCc1cccc(C(C)C)c1NC(=O)CC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H31N3O2/c1-18(2)21-11-7-8-19(3)24(21)25-22(28)16-23(29)27-14-12-26(13-15-27)17-20-9-5-4-6-10-20/h4-11,18H,12-17H2,1-3H3,(H,25,28)
InChIKeyXOPQLBIFCMVARI-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.79
Rot. Bonds6

About 3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide

3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide (PubChem CID 108949330) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide
PubChem CID108949330
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide
SMILESCc1cccc(C(C)C)c1NC(=O)CC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H31N3O2/c1-18(2)21-11-7-8-19(3)24(21)25-22(28)16-23(29)27-14-12-26(13-15-27)17-20-9-5-4-6-10-20/h4-11,18H,12-17H2,1-3H3,(H,25,28)
InChIKeyXOPQLBIFCMVARI-UHFFFAOYSA-N
XLogP3.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.79
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

3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 109026983
3-(4-benzylpiperazin-1-yl)-3-oxo-N-(2-propan-2-ylphenyl)propanamide
CID 108949326
3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide
CID 108949310
2-(4-acetylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 8904334
4-[(4-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113108147
N-(2-methyl-6-propan-2-ylphenyl)-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 113006911
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 34425742
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42700280
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 8726239
3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide
CID 108949335
N-(2-methyl-6-propan-2-ylphenyl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105948

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide (CID 108949330) is 3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide is Cc1cccc(C(C)C)c1NC(=O)CC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide?
The InChIKey is XOPQLBIFCMVARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-18(2)21-11-7-8-19(3)24(21)25-22(28)16-23(29)27-14-12-26(13-15-27)17-20-9-5-4-6-10-20/h4-11,18H,12-17H2,1-3H3,(H,25,28).
What are the key properties of 3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide?
3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide has a molecular weight of 393.53 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide is sourced from PubChem (CID 108949330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).