N-hex-5-yn-3-yl-4-propan-2-ylbenzamide

C16H21NO — CID 115647299

IUPACN-hex-5-yn-3-yl-4-propan-2-ylbenzamide
SMILESC#CCC(CC)NC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H21NO/c1-5-7-15(6-2)17-16(18)14-10-8-13(9-11-14)12(3)4/h1,8-12,15H,6-7H2,2-4H3,(H,17,18)
InChIKeyBBSWCUSLEZKUCI-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.34
Rot. Bonds5

About N-hex-5-yn-3-yl-4-propan-2-ylbenzamide

N-hex-5-yn-3-yl-4-propan-2-ylbenzamide (PubChem CID 115647299) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is N-hex-5-yn-3-yl-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-hex-5-yn-3-yl-4-propan-2-ylbenzamide
PubChem CID115647299
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC NameN-hex-5-yn-3-yl-4-propan-2-ylbenzamide
SMILESC#CCC(CC)NC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H21NO/c1-5-7-15(6-2)17-16(18)14-10-8-13(9-11-14)12(3)4/h1,8-12,15H,6-7H2,2-4H3,(H,17,18)
InChIKeyBBSWCUSLEZKUCI-UHFFFAOYSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.34
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

N-[(2S)-1-hydroxybutan-2-yl]-4-propan-2-ylbenzamide
CID 93032259
N-[(2R)-1-hydroxybutan-2-yl]-4-propan-2-ylbenzamide
CID 93032260
N-(1-aminobutan-2-yl)-4-propan-2-ylbenzamide
CID 63753720
3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide
CID 115647116
4-(difluoromethoxy)-N-hex-5-yn-3-ylbenzamide
CID 113241242
N-hex-5-yn-3-yl-3,5-dimethylbenzamide
CID 115647283
N-hex-5-yn-3-ylpyridazine-4-carboxamide
CID 115769387
6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide
CID 115749088
3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide
CID 103707650
3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide
CID 115660003
3-fluoro-N-hex-5-yn-3-yl-4-nitrobenzamide
CID 113241245
N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide
CID 115664865

Frequently Asked Questions

What is the IUPAC name of N-hex-5-yn-3-yl-4-propan-2-ylbenzamide?
The IUPAC name of N-hex-5-yn-3-yl-4-propan-2-ylbenzamide (CID 115647299) is N-hex-5-yn-3-yl-4-propan-2-ylbenzamide.
What is the SMILES notation for N-hex-5-yn-3-yl-4-propan-2-ylbenzamide?
The canonical SMILES for N-hex-5-yn-3-yl-4-propan-2-ylbenzamide is C#CCC(CC)NC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of N-hex-5-yn-3-yl-4-propan-2-ylbenzamide?
The InChIKey is BBSWCUSLEZKUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-5-7-15(6-2)17-16(18)14-10-8-13(9-11-14)12(3)4/h1,8-12,15H,6-7H2,2-4H3,(H,17,18).
What are the key properties of N-hex-5-yn-3-yl-4-propan-2-ylbenzamide?
N-hex-5-yn-3-yl-4-propan-2-ylbenzamide has a molecular weight of 243.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-yn-3-yl-4-propan-2-ylbenzamide is sourced from PubChem (CID 115647299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).