N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide

C27H43N3O3 — CID 42707480

IUPACN-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCCCCCCCC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)CCCC)CC1C
InChIInChI=1S/C27H43N3O3/c1-4-6-8-9-13-17-26(32)30-19-18-29(21-22(30)3)27(33)24(28-25(31)16-7-5-2)20-23-14-11-10-12-15-23/h10-12,14-15,22,24H,4-9,13,16-21H2,1-3H3,(H,28,31)
InChIKeyCUZPDWSEQQFLFD-UHFFFAOYSA-N
MW457.66 g/mol
LogP4.32
Rot. Bonds13

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

N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 42707480) has the molecular formula C27H43N3O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

Compound NameN-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide
PubChem CID42707480
Molecular FormulaC27H43N3O3
Molecular Weight457.66 g/mol
Exact Mass457.33
IUPAC NameN-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCCCCCCCC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)CCCC)CC1C
InChIInChI=1S/C27H43N3O3/c1-4-6-8-9-13-17-26(32)30-19-18-29(21-22(30)3)27(33)24(28-25(31)16-7-5-2)20-23-14-11-10-12-15-23/h10-12,14-15,22,24H,4-9,13,16-21H2,1-3H3,(H,28,31)
InChIKeyCUZPDWSEQQFLFD-UHFFFAOYSA-N
XLogP4.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 42707484
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
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
1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea
CID 4240009
(Z)-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]octadec-9-enamide
CID 14500780
4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 46115899
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The IUPAC name of N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 42707480) is N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide.
What is the SMILES notation for N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The canonical SMILES for N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide is CCCCCCCC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)CCCC)CC1C.
What is the InChIKey of N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The InChIKey is CUZPDWSEQQFLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O3/c1-4-6-8-9-13-17-26(32)30-19-18-29(21-22(30)3)27(33)24(28-25(31)16-7-5-2)20-23-14-11-10-12-15-23/h10-12,14-15,22,24H,4-9,13,16-21H2,1-3H3,(H,28,31).
What are the key properties of N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide?
N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 457.66 g/mol, XLogP of 4.32, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 42707480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).