N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide

C22H27N3O3 — CID 108952778

IUPACN-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
SMILESCOc1ccc(N2CCN(C(=O)CC(=O)Nc3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-16-12-17(2)14-18(13-16)23-21(26)15-22(27)25-10-8-24(9-11-25)19-4-6-20(28-3)7-5-19/h4-7,12-14H,8-11,15H2,1-3H3,(H,23,26)
InChIKeySHBWQLLVPGGZHX-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.99
Rot. Bonds5

About N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide

N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide (PubChem CID 108952778) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
PubChem CID108952778
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
SMILESCOc1ccc(N2CCN(C(=O)CC(=O)Nc3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-16-12-17(2)14-18(13-16)23-21(26)15-22(27)25-10-8-24(9-11-25)19-4-6-20(28-3)7-5-19/h4-7,12-14H,8-11,15H2,1-3H3,(H,23,26)
InChIKeySHBWQLLVPGGZHX-UHFFFAOYSA-N
XLogP2.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide 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

N-(3,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 1374681
N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108952804
3-(4-acetylpiperazin-1-yl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 108944957
N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108941820
[2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
CID 8593005
4-(3,5-dimethylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113111740
N'-(3,5-dimethylphenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390295
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 863788
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
3-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 108944606
3-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(3-methylphenyl)-3-oxopropanamide
CID 131944338

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide (CID 108952778) is N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide is COc1ccc(N2CCN(C(=O)CC(=O)Nc3cc(C)cc(C)c3)CC2)cc1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide?
The InChIKey is SHBWQLLVPGGZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-12-17(2)14-18(13-16)23-21(26)15-22(27)25-10-8-24(9-11-25)19-4-6-20(28-3)7-5-19/h4-7,12-14H,8-11,15H2,1-3H3,(H,23,26).
What are the key properties of N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide?
N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide has a molecular weight of 381.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 108952778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).