N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide

C17H23NO3 — CID 115999862

IUPACN-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
SMILESCCOCCCNC(=O)c1cc(C)cc(C#CCCO)c1
InChIInChI=1S/C17H23NO3/c1-3-21-10-6-8-18-17(20)16-12-14(2)11-15(13-16)7-4-5-9-19/h11-13,19H,3,5-6,8-10H2,1-2H3,(H,18,20)
InChIKeyIPLANQPDPDZUHK-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.89
Rot. Bonds7

About N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide

N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide (PubChem CID 115999862) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
PubChem CID115999862
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC NameN-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
SMILESCCOCCCNC(=O)c1cc(C)cc(C#CCCO)c1
InChIInChI=1S/C17H23NO3/c1-3-21-10-6-8-18-17(20)16-12-14(2)11-15(13-16)7-4-5-9-19/h11-13,19H,3,5-6,8-10H2,1-2H3,(H,18,20)
InChIKeyIPLANQPDPDZUHK-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
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

3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide
CID 104851824
N-[2-(ethylamino)-2-oxoethyl]-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 115999888
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide
CID 115999826
3-amino-N-(3-ethoxypropyl)-5-methylbenzamide
CID 113396113
3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide
CID 115999769
N-(3-ethoxypropyl)-5-(4-hydroxybut-1-ynyl)pyridine-2-carboxamide
CID 62959692
N-(3-ethoxypropyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816695
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide
CID 115999776
N-(3-ethoxypropyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)benzamide
CID 60816584
2,6-dichloro-N-(3-ethoxypropyl)pyridine-4-carboxamide
CID 43090785
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate
CID 115999968
3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide
CID 115999900

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide?
The IUPAC name of N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide (CID 115999862) is N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide.
What is the SMILES notation for N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide?
The canonical SMILES for N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide is CCOCCCNC(=O)c1cc(C)cc(C#CCCO)c1.
What is the InChIKey of N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide?
The InChIKey is IPLANQPDPDZUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-21-10-6-8-18-17(20)16-12-14(2)11-15(13-16)7-4-5-9-19/h11-13,19H,3,5-6,8-10H2,1-2H3,(H,18,20).
What are the key properties of N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide?
N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide has a molecular weight of 289.38 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide is sourced from PubChem (CID 115999862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).