3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide

C18H25NO2 — CID 115999900

IUPAC3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide
SMILESCCCCCN(C)C(=O)c1cc(C)cc(C#CCCO)c1
InChIInChI=1S/C18H25NO2/c1-4-5-7-10-19(3)18(21)17-13-15(2)12-16(14-17)9-6-8-11-20/h12-14,20H,4-5,7-8,10-11H2,1-3H3
InChIKeyHISRALURTRFQIU-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.99
Rot. Bonds6

About 3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide

3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide (PubChem CID 115999900) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide
PubChem CID115999900
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide
SMILESCCCCCN(C)C(=O)c1cc(C)cc(C#CCCO)c1
InChIInChI=1S/C18H25NO2/c1-4-5-7-10-19(3)18(21)17-13-15(2)12-16(14-17)9-6-8-11-20/h12-14,20H,4-5,7-8,10-11H2,1-3H3
InChIKeyHISRALURTRFQIU-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.99
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

methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
CID 115999883
3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107203178
N-cyclopentyl-3-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
CID 115999986
N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
CID 81112825
3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid
CID 68655036
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
N-[2-(ethylamino)-2-oxoethyl]-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 115999888
N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 115999862
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide
CID 115999826
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63698811
3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide
CID 115999769
N-[2-(dimethylamino)ethyl]-5-(4-hydroxybut-1-ynyl)-N-methylpyridine-3-carboxamide
CID 63698983

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide (CID 115999900) is 3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide is CCCCCN(C)C(=O)c1cc(C)cc(C#CCCO)c1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide?
The InChIKey is HISRALURTRFQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-4-5-7-10-19(3)18(21)17-13-15(2)12-16(14-17)9-6-8-11-20/h12-14,20H,4-5,7-8,10-11H2,1-3H3.
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide?
3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide has a molecular weight of 287.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide is sourced from PubChem (CID 115999900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).