(2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone

C18H23NO2 — CID 83220481

IUPAC(2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
SMILESCCC1CCC(C)N1C(=O)c1ccc(C)c(C#CCO)c1
InChIInChI=1S/C18H23NO2/c1-4-17-10-8-14(3)19(17)18(21)16-9-7-13(2)15(12-16)6-5-11-20/h7,9,12,14,17,20H,4,8,10-11H2,1-3H3
InChIKeyPTYGIYOVNCNUSS-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.74
Rot. Bonds2

About (2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone

(2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone (PubChem CID 83220481) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone.

Molecular Properties

Compound Name(2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
PubChem CID83220481
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
SMILESCCC1CCC(C)N1C(=O)c1ccc(C)c(C#CCO)c1
InChIInChI=1S/C18H23NO2/c1-4-17-10-8-14(3)19(17)18(21)16-9-7-13(2)15(12-16)6-5-11-20/h7,9,12,14,17,20H,4,8,10-11H2,1-3H3
InChIKeyPTYGIYOVNCNUSS-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968304
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83220835
[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 81476762
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 104968273
(2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 83220602
N-cyclopentyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 81459196
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2,5-dimethylpiperidin-1-yl)methanone
CID 81458683
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 81460594
(3,5-dimethoxy-4-methylphenyl)-[(2S,5R)-2-ethyl-5-methylpyrrolidin-1-yl]methanone
CID 97256072
(6-chloro-3-pyridinyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83135395
(3-amino-5-methylphenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 113396247
(6-amino-3-pyridinyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83221125

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone?
The IUPAC name of (2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone (CID 83220481) is (2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone.
What is the SMILES notation for (2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone?
The canonical SMILES for (2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone is CCC1CCC(C)N1C(=O)c1ccc(C)c(C#CCO)c1.
What is the InChIKey of (2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone?
The InChIKey is PTYGIYOVNCNUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-4-17-10-8-14(3)19(17)18(21)16-9-7-13(2)15(12-16)6-5-11-20/h7,9,12,14,17,20H,4,8,10-11H2,1-3H3.
What are the key properties of (2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone?
(2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone has a molecular weight of 285.39 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone is sourced from PubChem (CID 83220481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).