4-tert-butyl-N-(3-ethynylphenyl)benzamide

C19H19NO — CID 60712469

IUPAC4-tert-butyl-N-(3-ethynylphenyl)benzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H19NO/c1-5-14-7-6-8-17(13-14)20-18(21)15-9-11-16(12-10-15)19(2,3)4/h1,6-13H,2-4H3,(H,20,21)
InChIKeyKPMFZLVXSGUALA-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.22
Rot. Bonds2

About 4-tert-butyl-N-(3-ethynylphenyl)benzamide

4-tert-butyl-N-(3-ethynylphenyl)benzamide (PubChem CID 60712469) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-ethynylphenyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-ethynylphenyl)benzamide
PubChem CID60712469
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name4-tert-butyl-N-(3-ethynylphenyl)benzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H19NO/c1-5-14-7-6-8-17(13-14)20-18(21)15-9-11-16(12-10-15)19(2,3)4/h1,6-13H,2-4H3,(H,20,21)
InChIKeyKPMFZLVXSGUALA-UHFFFAOYSA-N
XLogP4.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
CID 31063301
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132
4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267
N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide
CID 24676247
N-(3-acetamidophenyl)-4-tert-butylbenzamide
CID 722339
N-(3-acetylphenyl)-4-tert-butylbenzamide
CID 722882
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide
CID 46426668
N-[3-[(4-bromobenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3100149
4-(diethylsulfamoyl)-N-(3-ethynylphenyl)benzamide
CID 36666715
2-benzamido-N-(3-ethynylphenyl)benzamide
CID 43050120

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-ethynylphenyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(3-ethynylphenyl)benzamide (CID 60712469) is 4-tert-butyl-N-(3-ethynylphenyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(3-ethynylphenyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(3-ethynylphenyl)benzamide is C#Cc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-tert-butyl-N-(3-ethynylphenyl)benzamide?
The InChIKey is KPMFZLVXSGUALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO/c1-5-14-7-6-8-17(13-14)20-18(21)15-9-11-16(12-10-15)19(2,3)4/h1,6-13H,2-4H3,(H,20,21).
What are the key properties of 4-tert-butyl-N-(3-ethynylphenyl)benzamide?
4-tert-butyl-N-(3-ethynylphenyl)benzamide has a molecular weight of 277.37 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-ethynylphenyl)benzamide is sourced from PubChem (CID 60712469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).