N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide

C20H29N3O3 — CID 108961095

IUPACN-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCCc1cccc(CC)c1NC(=O)C(C)(C)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C20H29N3O3/c1-5-15-8-7-9-16(6-2)17(15)21-18(25)20(3,4)19(26)23-12-10-22(14-24)11-13-23/h7-9,14H,5-6,10-13H2,1-4H3,(H,21,25)
InChIKeyJQOZEJPGHOHTTC-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.08
Rot. Bonds6

About N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide

N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide (PubChem CID 108961095) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
PubChem CID108961095
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC NameN-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCCc1cccc(CC)c1NC(=O)C(C)(C)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C20H29N3O3/c1-5-15-8-7-9-16(6-2)17(15)21-18(25)20(3,4)19(26)23-12-10-22(14-24)11-13-23/h7-9,14H,5-6,10-13H2,1-4H3,(H,21,25)
InChIKeyJQOZEJPGHOHTTC-UHFFFAOYSA-N
XLogP2.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.08
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-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide
CID 2100934
N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961025
ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961167
N-(2,6-diethylphenyl)-2-(4-formylpiperazin-1-yl)acetamide
CID 108995795
N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961098
N-(2,6-diethylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134564
N-(2,6-diethylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147643
N-(2-ethylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960926
3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
CID 108961127
3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961116
3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide
CID 108961120
4-tert-butyl-N-(2,6-diethylphenyl)piperazine-1-carboxamide
CID 113110317

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide (CID 108961095) is N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide is CCc1cccc(CC)c1NC(=O)C(C)(C)C(=O)N1CCN(C=O)CC1.
What is the InChIKey of N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
The InChIKey is JQOZEJPGHOHTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-5-15-8-7-9-16(6-2)17(15)21-18(25)20(3,4)19(26)23-12-10-22(14-24)11-13-23/h7-9,14H,5-6,10-13H2,1-4H3,(H,21,25).
What are the key properties of N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide has a molecular weight of 359.47 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108961095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).