N-hex-5-ynyl-3-propan-2-yloxybenzamide

C16H21NO2 — CID 114158546

IUPACN-hex-5-ynyl-3-propan-2-yloxybenzamide
SMILESC#CCCCCNC(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C16H21NO2/c1-4-5-6-7-11-17-16(18)14-9-8-10-15(12-14)19-13(2)3/h1,8-10,12-13H,5-7,11H2,2-3H3,(H,17,18)
InChIKeyKVAGHKYOXVGPPI-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.01
Rot. Bonds7

About N-hex-5-ynyl-3-propan-2-yloxybenzamide

N-hex-5-ynyl-3-propan-2-yloxybenzamide (PubChem CID 114158546) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-hex-5-ynyl-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-hex-5-ynyl-3-propan-2-yloxybenzamide
PubChem CID114158546
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-hex-5-ynyl-3-propan-2-yloxybenzamide
SMILESC#CCCCCNC(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C16H21NO2/c1-4-5-6-7-11-17-16(18)14-9-8-10-15(12-14)19-13(2)3/h1,8-10,12-13H,5-7,11H2,2-3H3,(H,17,18)
InChIKeyKVAGHKYOXVGPPI-UHFFFAOYSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloropentyl)-3-propan-2-yloxybenzamide
CID 106130049
3-butan-2-yloxy-N-[3-[(3-butan-2-yloxybenzoyl)amino]propyl]benzamide
CID 17150561
N-[3-(2-chloroethoxy)propyl]-3-propan-2-yloxybenzamide
CID 106307036
N-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide
CID 76977754
N-pent-4-ynyl-3-sulfanylbenzamide
CID 106222521
N-hex-5-ynyl-3,4-dimethoxybenzamide
CID 113256083
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
N-hex-5-ynyl-3-methoxy-4-methylbenzamide
CID 103757934
N-propan-2-yl-3-propan-2-yloxybenzamide
CID 8779048
3-fluoro-N-hex-5-ynyl-4-methylbenzamide
CID 103757933
[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347
N-(4-hydroxybutyl)-3-(2-methylpropoxy)benzamide
CID 106842963

Frequently Asked Questions

What is the IUPAC name of N-hex-5-ynyl-3-propan-2-yloxybenzamide?
The IUPAC name of N-hex-5-ynyl-3-propan-2-yloxybenzamide (CID 114158546) is N-hex-5-ynyl-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-hex-5-ynyl-3-propan-2-yloxybenzamide?
The canonical SMILES for N-hex-5-ynyl-3-propan-2-yloxybenzamide is C#CCCCCNC(=O)c1cccc(OC(C)C)c1.
What is the InChIKey of N-hex-5-ynyl-3-propan-2-yloxybenzamide?
The InChIKey is KVAGHKYOXVGPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-5-6-7-11-17-16(18)14-9-8-10-15(12-14)19-13(2)3/h1,8-10,12-13H,5-7,11H2,2-3H3,(H,17,18).
What are the key properties of N-hex-5-ynyl-3-propan-2-yloxybenzamide?
N-hex-5-ynyl-3-propan-2-yloxybenzamide has a molecular weight of 259.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-ynyl-3-propan-2-yloxybenzamide is sourced from PubChem (CID 114158546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).