N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide

C18H25NO2 — CID 81287916

IUPACN-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
SMILESCCc1cc(C#CCCO)ccc1NC(=O)CC(C)(C)C
InChIInChI=1S/C18H25NO2/c1-5-15-12-14(8-6-7-11-20)9-10-16(15)19-17(21)13-18(2,3)4/h9-10,12,20H,5,7,11,13H2,1-4H3,(H,19,21)
InChIKeyCIDLRKRBMWMLFZ-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.36
Rot. Bonds4

About N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide

N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide (PubChem CID 81287916) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
PubChem CID81287916
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC NameN-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
SMILESCCc1cc(C#CCCO)ccc1NC(=O)CC(C)(C)C
InChIInChI=1S/C18H25NO2/c1-5-15-12-14(8-6-7-11-20)9-10-16(15)19-17(21)13-18(2,3)4/h9-10,12,20H,5,7,11,13H2,1-4H3,(H,19,21)
InChIKeyCIDLRKRBMWMLFZ-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021923
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 60803690
N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1,2-oxazole-3-carboxamide
CID 81287905
N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide
CID 81288128
N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021843
N-[2-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 54922386
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60803011
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylpentanamide
CID 81292394
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]heptanamide
CID 114753322
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]pentanamide
CID 81292452
N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]pentanamide
CID 60803025
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-methoxypropanamide
CID 81292865

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide (CID 81287916) is N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide is CCc1cc(C#CCCO)ccc1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide?
The InChIKey is CIDLRKRBMWMLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-5-15-12-14(8-6-7-11-20)9-10-16(15)19-17(21)13-18(2,3)4/h9-10,12,20H,5,7,11,13H2,1-4H3,(H,19,21).
What are the key properties of N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide?
N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 287.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 81287916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).