3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide

C19H27N3O4 — CID 108961120

IUPAC3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide
SMILESCC(C)Oc1ccccc1NC(=O)C(C)(C)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C19H27N3O4/c1-14(2)26-16-8-6-5-7-15(16)20-17(24)19(3,4)18(25)22-11-9-21(13-23)10-12-22/h5-8,13-14H,9-12H2,1-4H3,(H,20,24)
InChIKeyXKQCOBYRYUQZDT-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.74
Rot. Bonds6

About 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide

3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide (PubChem CID 108961120) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide.

Molecular Properties

Compound Name3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide
PubChem CID108961120
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide
SMILESCC(C)Oc1ccccc1NC(=O)C(C)(C)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C19H27N3O4/c1-14(2)26-16-8-6-5-7-15(16)20-17(24)19(3,4)18(25)22-11-9-21(13-23)10-12-22/h5-8,13-14H,9-12H2,1-4H3,(H,20,24)
InChIKeyXKQCOBYRYUQZDT-UHFFFAOYSA-N
XLogP1.74
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide
CID 108967751
ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961167
3-(4-formylpiperazine-1-carbonyl)-N-(2-propan-2-yloxyphenyl)benzamide
CID 109053830
2,2-dimethyl-N-(2-methylphenyl)-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108967269
N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961122
4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254405
N-(2,6-dimethylphenyl)-2,2-dimethyl-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108968087
2,2-dimethyl-N-(2-methylpropyl)-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108958088
N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961098
N-(4-chlorophenyl)-2,2-dimethyl-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108968985
N,2,2-trimethyl-N-phenyl-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108967570
3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961116

Frequently Asked Questions

What is the IUPAC name of 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide?
The IUPAC name of 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide (CID 108961120) is 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide.
What is the SMILES notation for 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide?
The canonical SMILES for 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide is CC(C)Oc1ccccc1NC(=O)C(C)(C)C(=O)N1CCN(C=O)CC1.
What is the InChIKey of 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide?
The InChIKey is XKQCOBYRYUQZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-14(2)26-16-8-6-5-7-15(16)20-17(24)19(3,4)18(25)22-11-9-21(13-23)10-12-22/h5-8,13-14H,9-12H2,1-4H3,(H,20,24).
What are the key properties of 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide?
3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide has a molecular weight of 361.44 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide is sourced from PubChem (CID 108961120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).