2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide

C17H23NO3 — CID 106005836

IUPAC2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide
SMILESCC(C)OCCCCNC(=O)c1ccccc1C#CCO
InChIInChI=1S/C17H23NO3/c1-14(2)21-13-6-5-11-18-17(20)16-10-4-3-8-15(16)9-7-12-19/h3-4,8,10,14,19H,5-6,11-13H2,1-2H3,(H,18,20)
InChIKeyCALREMRCCOPXRK-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.97
Rot. Bonds7

About 2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide

2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide (PubChem CID 106005836) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide
PubChem CID106005836
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide
SMILESCC(C)OCCCCNC(=O)c1ccccc1C#CCO
InChIInChI=1S/C17H23NO3/c1-14(2)21-13-6-5-11-18-17(20)16-10-4-3-8-15(16)9-7-12-19/h3-4,8,10,14,19H,5-6,11-13H2,1-2H3,(H,18,20)
InChIKeyCALREMRCCOPXRK-UHFFFAOYSA-N
XLogP1.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide
CID 106342056
N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide
CID 83115719
2-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60815475
2-amino-N-(3-propan-2-yloxypropyl)benzamide
CID 61249223
2-amino-3-methyl-N-(4-propan-2-yloxybutyl)benzamide
CID 106006227
2,3-difluoro-N-(3-propan-2-yloxypropyl)benzamide
CID 62662327
2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid
CID 169485909
2-amino-N-(4-propan-2-yloxybutyl)pyridine-3-carboxamide
CID 114137448
2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
CID 106049567
N-[2-(ethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)benzamide
CID 54921802
2-amino-3-chloro-N-(3-propan-2-yloxypropyl)benzamide
CID 82546908
2-(3-hydroxyprop-1-ynyl)-N-(2-pyridin-4-ylethyl)benzamide
CID 60903757

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide (CID 106005836) is 2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide is CC(C)OCCCCNC(=O)c1ccccc1C#CCO.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide?
The InChIKey is CALREMRCCOPXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-14(2)21-13-6-5-11-18-17(20)16-10-4-3-8-15(16)9-7-12-19/h3-4,8,10,14,19H,5-6,11-13H2,1-2H3,(H,18,20).
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide?
2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide has a molecular weight of 289.38 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide is sourced from PubChem (CID 106005836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).