N,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide

C27H37NO2 — CID 158717021

IUPACN,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide
SMILESCc1cc(C(C)(C)C)cc(C)c1CC(=O)C(=O)Nc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C27H37NO2/c1-16-11-20(26(5,6)7)12-17(2)22(16)15-23(29)25(30)28-24-18(3)13-21(14-19(24)4)27(8,9)10/h11-14H,15H2,1-10H3,(H,28,30)
InChIKeyRDPBWHGRYKCJGZ-UHFFFAOYSA-N
MW407.60 g/mol
LogP6.27
Rot. Bonds4

About N,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide

N,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide (PubChem CID 158717021) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is N,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide.

Molecular Properties

Compound NameN,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide
PubChem CID158717021
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC NameN,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide
SMILESCc1cc(C(C)(C)C)cc(C)c1CC(=O)C(=O)Nc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C27H37NO2/c1-16-11-20(26(5,6)7)12-17(2)22(16)15-23(29)25(30)28-24-18(3)13-21(14-19(24)4)27(8,9)10/h11-14H,15H2,1-10H3,(H,28,30)
InChIKeyRDPBWHGRYKCJGZ-UHFFFAOYSA-N
XLogP6.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethylphenyl)-N-(2-methylphenyl)-4-oxobutanamide
CID 880488
N-(2,6-Dimethylphenyl)-3-phenyl-butanamide
CID 2854273
N-(2,4-dimethylphenyl)-2-phenylacetamide
CID 710481
N-[2,6-bis(1-methylethyl)phenyl]-beta-oxo-1-phenyl-cyclopentanepropanamide
CID 9886772
3-Methyl-10,11-dihydro-5H-dibenzo[a,d]cycloheptene-5-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 10024625
3-Oxo-5,5-diphenyl-pentanoic acid (2,6-diisopropyl-phenyl)-amide
CID 10410283
N-(2,6-Diisopropyl-phenyl)-3-oxo-4,4-diphenyl-butyramide
CID 10476844
2,2-Dimethyl-dodecanoic acid (2,6-diethyl-phenyl)-amide
CID 14276073
2,2-Dimethyl-dodecanoic acid (2,6-diisopropyl-phenyl)-amide
CID 14276074
4-Tert-butyl-N-(2,4-dimethylphenyl)benzamide
CID 722391
4-Tert-butyl-N-mesitylbenzamide
CID 1219322
2-(3,4-dimethylphenyl)-N-(2-phenylphenyl)acetamide
CID 2116000

Frequently Asked Questions

What is the IUPAC name of N,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide?
The IUPAC name of N,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide (CID 158717021) is N,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide.
What is the SMILES notation for N,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide?
The canonical SMILES for N,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide is Cc1cc(C(C)(C)C)cc(C)c1CC(=O)C(=O)Nc1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of N,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide?
The InChIKey is RDPBWHGRYKCJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO2/c1-16-11-20(26(5,6)7)12-17(2)22(16)15-23(29)25(30)28-24-18(3)13-21(14-19(24)4)27(8,9)10/h11-14H,15H2,1-10H3,(H,28,30).
What are the key properties of N,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide?
N,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide has a molecular weight of 407.60 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide is sourced from PubChem (CID 158717021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).