N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide

C14H17NO3 — CID 81475776

IUPACN-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CCO)cc1C#CCO
InChIInChI=1S/C14H17NO3/c1-11-5-6-13(10-12(11)4-3-8-16)14(18)15(2)7-9-17/h5-6,10,16-17H,7-9H2,1-2H3
InChIKeyTVYABMSJNPTTLB-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.40
Rot. Bonds3

About N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide

N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide (PubChem CID 81475776) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide
PubChem CID81475776
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC NameN-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CCO)cc1C#CCO
InChIInChI=1S/C14H17NO3/c1-11-5-6-13(10-12(11)4-3-8-16)14(18)15(2)7-9-17/h5-6,10,16-17H,7-9H2,1-2H3
InChIKeyTVYABMSJNPTTLB-UHFFFAOYSA-N
XLogP0.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide
CID 81459793
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide
CID 81476306
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide
CID 81476949
N-cyclopentyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 81459196
N,N-bis(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61233776
3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide
CID 81459809
N-[2-(furan-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 81460232
3-(3-aminoprop-1-ynyl)-N,N-diethyl-4-methylbenzamide
CID 81476301
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate
CID 81458920
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 106098173
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
CID 104764865
N-(2-hydroxyethyl)-N-methylnaphthalene-2-carboxamide
CID 39949841

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide (CID 81475776) is N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)CCO)cc1C#CCO.
What is the InChIKey of N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide?
The InChIKey is TVYABMSJNPTTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-11-5-6-13(10-12(11)4-3-8-16)14(18)15(2)7-9-17/h5-6,10,16-17H,7-9H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide?
N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide has a molecular weight of 247.29 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide is sourced from PubChem (CID 81475776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).