N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide

C16H23NO2 — CID 115176650

IUPACN-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCC(C)(C)c1cc(C)ccc1C
InChIInChI=1S/C16H23NO2/c1-11-6-7-12(2)14(8-11)16(4,5)10-17-15(19)9-13(3)18/h6-8H,9-10H2,1-5H3,(H,17,19)
InChIKeyXVEMOIBZYIOPCI-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.68
Rot. Bonds5

About N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide

N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide (PubChem CID 115176650) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide
PubChem CID115176650
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC NameN-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCC(C)(C)c1cc(C)ccc1C
InChIInChI=1S/C16H23NO2/c1-11-6-7-12(2)14(8-11)16(4,5)10-17-15(19)9-13(3)18/h6-8H,9-10H2,1-5H3,(H,17,19)
InChIKeyXVEMOIBZYIOPCI-UHFFFAOYSA-N
XLogP2.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-dimethylphenyl)-2-methylpropyl]acetamide
CID 115191394
2-amino-N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-2-methylpropanamide
CID 115152822
1-amino-N-[2-(2,5-dimethylphenyl)-2-methylpropyl]cyclopropane-1-carboxamide
CID 115190062
N-[2-(2,4-dimethylphenyl)-2-methylpropyl]acetamide
CID 115191406
[2-(2,4-dimethylphenyl)-2-methylpropyl]carbamic acid
CID 115171380
2-[[2-(2,5-dimethylphenyl)-2-methylpropyl]amino]acetamide
CID 115260324
N-[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]acetamide
CID 115191413
2-cyano-N-[2-(2,4-dimethylphenyl)-2-methylpropyl]acetamide
CID 115173418
2-N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115133058
3-cyano-N-[2-(2,4-dimethylphenyl)-2-methylpropyl]propanamide
CID 115174062
N-(bromomethyl)-2-(2,5-dimethylphenyl)-2-methylpropan-1-amine
CID 115262506
N'-[2-(2,5-dimethylphenyl)-2-methylpropyl]-N-methylmethanediamine
CID 115227446

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide?
The IUPAC name of N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide (CID 115176650) is N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide.
What is the SMILES notation for N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide?
The canonical SMILES for N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide is CC(=O)CC(=O)NCC(C)(C)c1cc(C)ccc1C.
What is the InChIKey of N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide?
The InChIKey is XVEMOIBZYIOPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-6-7-12(2)14(8-11)16(4,5)10-17-15(19)9-13(3)18/h6-8H,9-10H2,1-5H3,(H,17,19).
What are the key properties of N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide?
N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide has a molecular weight of 261.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide is sourced from PubChem (CID 115176650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).