N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide

C21H35NO — CID 18735943

IUPACN-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide
SMILESCCCCCC(C)N(C(=O)CC(C)(C)C)c1cccc(CC)c1
InChIInChI=1S/C21H35NO/c1-7-9-10-12-17(3)22(20(23)16-21(4,5)6)19-14-11-13-18(8-2)15-19/h11,13-15,17H,7-10,12,16H2,1-6H3
InChIKeyFMUWJCYERZJGEX-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.99
Rot. Bonds8

About N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide

N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide (PubChem CID 18735943) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide
PubChem CID18735943
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC NameN-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide
SMILESCCCCCC(C)N(C(=O)CC(C)(C)C)c1cccc(CC)c1
InChIInChI=1S/C21H35NO/c1-7-9-10-12-17(3)22(20(23)16-21(4,5)6)19-14-11-13-18(8-2)15-19/h11,13-15,17H,7-10,12,16H2,1-6H3
InChIKeyFMUWJCYERZJGEX-UHFFFAOYSA-N
XLogP5.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-heptan-2-yl-N-(3-phenylphenyl)butanamide
CID 71106689
N-butyl-N-(3-ethylphenyl)-2,2-dimethylbutanamide
CID 71107442
N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 18736126
3,3-dimethyl-N-(3-methylphenyl)-N-pentan-3-ylbutanamide
CID 18735669
N-(3-chlorophenyl)-3,3-dimethyl-N-pentan-2-ylpentanamide
CID 71107637
N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide
CID 71107165
ethane;N-(3-ethylphenyl)-N-methylbutanamide
CID 143587868
ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane
CID 142121532
N-(3-bromophenyl)-N-butyl-3,3-dimethylbutanamide
CID 18735896
N-butyl-N-(3-fluorophenyl)-3,3-dimethylbutanamide
CID 18736125
1-decan-2-yl-3-ethylbenzene
CID 123801933
N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 18736042

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide?
The IUPAC name of N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide (CID 18735943) is N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide.
What is the SMILES notation for N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide?
The canonical SMILES for N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide is CCCCCC(C)N(C(=O)CC(C)(C)C)c1cccc(CC)c1.
What is the InChIKey of N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide?
The InChIKey is FMUWJCYERZJGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO/c1-7-9-10-12-17(3)22(20(23)16-21(4,5)6)19-14-11-13-18(8-2)15-19/h11,13-15,17H,7-10,12,16H2,1-6H3.
What are the key properties of N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide?
N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide has a molecular weight of 317.52 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide is sourced from PubChem (CID 18735943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).