N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide

C27H35N3O3 — CID 42706653

IUPACN-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)C(NC(=O)CCc3ccccc3)C(C)C)CC2C)cc1
InChIInChI=1S/C27H35N3O3/c1-19(2)25(28-24(31)15-12-22-8-6-5-7-9-22)27(33)29-16-17-30(21(4)18-29)26(32)23-13-10-20(3)11-14-23/h5-11,13-14,19,21,25H,12,15-18H2,1-4H3,(H,28,31)
InChIKeySXPLNRDGIDKQLB-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.44
Rot. Bonds7

About N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide

N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide (PubChem CID 42706653) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
PubChem CID42706653
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC NameN-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)C(NC(=O)CCc3ccccc3)C(C)C)CC2C)cc1
InChIInChI=1S/C27H35N3O3/c1-19(2)25(28-24(31)15-12-22-8-6-5-7-9-22)27(33)29-16-17-30(21(4)18-29)26(32)23-13-10-20(3)11-14-23/h5-11,13-14,19,21,25H,12,15-18H2,1-4H3,(H,28,31)
InChIKeySXPLNRDGIDKQLB-UHFFFAOYSA-N
XLogP3.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide 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-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide
CID 42706655
N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide
CID 42706737
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42706699
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide
CID 42706708
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 42706723
2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 42706651
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 42706717
2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 4539298
N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 42708596
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea
CID 42706719
N-[3-methyl-1-[3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]propanamide
CID 42708161
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide (CID 42706653) is N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide is Cc1ccc(C(=O)N2CCN(C(=O)C(NC(=O)CCc3ccccc3)C(C)C)CC2C)cc1.
What is the InChIKey of N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide?
The InChIKey is SXPLNRDGIDKQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-19(2)25(28-24(31)15-12-22-8-6-5-7-9-22)27(33)29-16-17-30(21(4)18-29)26(32)23-13-10-20(3)11-14-23/h5-11,13-14,19,21,25H,12,15-18H2,1-4H3,(H,28,31).
What are the key properties of N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide?
N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide has a molecular weight of 449.60 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 42706653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).