3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide

C28H45N3O3 — CID 42707484

IUPAC3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCCCCCCCC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)CC(C)(C)C)CC1C
InChIInChI=1S/C28H45N3O3/c1-6-7-8-9-13-16-26(33)31-18-17-30(21-22(31)2)27(34)24(19-23-14-11-10-12-15-23)29-25(32)20-28(3,4)5/h10-12,14-15,22,24H,6-9,13,16-21H2,1-5H3,(H,29,32)
InChIKeyCWHOMMQNZKNRGX-UHFFFAOYSA-N
MW471.69 g/mol
LogP4.57
Rot. Bonds11

About 3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide

3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 42707484) has the molecular formula C28H45N3O3 and a molecular weight of 471.69 g/mol. Its IUPAC name is 3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID42707484
Molecular FormulaC28H45N3O3
Molecular Weight471.69 g/mol
Exact Mass471.35
IUPAC Name3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCCCCCCCC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)CC(C)(C)C)CC1C
InChIInChI=1S/C28H45N3O3/c1-6-7-8-9-13-16-26(33)31-18-17-30(21-22(31)2)27(34)24(19-23-14-11-10-12-15-23)29-25(32)20-28(3,4)5/h10-12,14-15,22,24H,6-9,13,16-21H2,1-5H3,(H,29,32)
InChIKeyCWHOMMQNZKNRGX-UHFFFAOYSA-N
XLogP4.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide 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-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 42707480
4-fluoro-N-[1-(3-methyl-4-pentanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42707402
N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide
CID 42706737
1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea
CID 4240009
4-(2-benzamido-3-phenylpropanoyl)-N-butyl-2-methylpiperazine-1-carboxamide
CID 42707549
N-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide
CID 4006835
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 42707504
(Z)-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]octadec-9-enamide
CID 14500780
2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide
CID 98395982
4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707519
4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 46115899
2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42707531

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 42707484) is 3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide is CCCCCCCC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)CC(C)(C)C)CC1C.
What is the InChIKey of 3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is CWHOMMQNZKNRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O3/c1-6-7-8-9-13-16-26(33)31-18-17-30(21-22(31)2)27(34)24(19-23-14-11-10-12-15-23)29-25(32)20-28(3,4)5/h10-12,14-15,22,24H,6-9,13,16-21H2,1-5H3,(H,29,32).
What are the key properties of 3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide?
3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 471.69 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 42707484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).