N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide

C18H25N3O3 — CID 108944764

IUPACN-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
SMILESCC(C)(C)c1ccc(NC(=O)CC(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)14-4-6-15(7-5-14)19-16(23)12-17(24)21-10-8-20(13-22)9-11-21/h4-7,13H,8-12H2,1-3H3,(H,19,23)
InChIKeyYCBAYVHMRGHILH-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.61
Rot. Bonds4

About N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide

N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 108944764) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
PubChem CID108944764
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC NameN-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
SMILESCC(C)(C)c1ccc(NC(=O)CC(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)14-4-6-15(7-5-14)19-16(23)12-17(24)21-10-8-20(13-22)9-11-21/h4-7,13H,8-12H2,1-3H3,(H,19,23)
InChIKeyYCBAYVHMRGHILH-UHFFFAOYSA-N
XLogP1.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944755
ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950332
N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961098
methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108944799
N-(2-fluorophenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944765
N-(4-tert-butylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113170567
3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
CID 108961127
N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944753
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
4-[2-(4-methylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995952
4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde
CID 110767542
3-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108944941

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide (CID 108944764) is N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide is CC(C)(C)c1ccc(NC(=O)CC(=O)N2CCN(C=O)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is YCBAYVHMRGHILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)14-4-6-15(7-5-14)19-16(23)12-17(24)21-10-8-20(13-22)9-11-21/h4-7,13H,8-12H2,1-3H3,(H,19,23).
What are the key properties of N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 331.42 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 108944764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).