3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide

C17H23NO2 — CID 59260246

IUPAC3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide
SMILESCCCCCC#Cc1cccc(C(=O)NC(C)CO)c1
InChIInChI=1S/C17H23NO2/c1-3-4-5-6-7-9-15-10-8-11-16(12-15)17(20)18-14(2)13-19/h8,10-12,14,19H,3-6,13H2,1-2H3,(H,18,20)
InChIKeyLVNBMVWGKOVFOZ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.73
Rot. Bonds6

About 3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide

3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide (PubChem CID 59260246) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound Name3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide
PubChem CID59260246
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide
SMILESCCCCCC#Cc1cccc(C(=O)NC(C)CO)c1
InChIInChI=1S/C17H23NO2/c1-3-4-5-6-7-9-15-10-8-11-16(12-15)17(20)18-14(2)13-19/h8,10-12,14,19H,3-6,13H2,1-2H3,(H,18,20)
InChIKeyLVNBMVWGKOVFOZ-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
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-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide
CID 62093118
3-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzamide
CID 64603488
N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
CID 18373000
4-butoxy-N-(1-hydroxypropan-2-yl)-3-methoxybenzamide
CID 78856853
methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate
CID 118144303
3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid
CID 70447170
methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 60816558
N-[(2R)-1-hydroxypropan-2-yl]-3-(propan-2-ylamino)benzamide
CID 97329344
N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(5-hydroxypent-1-ynyl)benzamide
CID 68887959
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol
CID 57059061
3-(3-hydroxyprop-1-ynyl)-N-(1-naphthalen-1-ylethyl)benzamide
CID 155963043

Frequently Asked Questions

What is the IUPAC name of 3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide?
The IUPAC name of 3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide (CID 59260246) is 3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for 3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide?
The canonical SMILES for 3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide is CCCCCC#Cc1cccc(C(=O)NC(C)CO)c1.
What is the InChIKey of 3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide?
The InChIKey is LVNBMVWGKOVFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-4-5-6-7-9-15-10-8-11-16(12-15)17(20)18-14(2)13-19/h8,10-12,14,19H,3-6,13H2,1-2H3,(H,18,20).
What are the key properties of 3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide?
3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide has a molecular weight of 273.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 59260246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).