1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone

C14H22N2O2 — CID 110878025

IUPAC1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone
SMILESC=CCn1c(C)cc(C(=O)CN(C)CCO)c1C
InChIInChI=1S/C14H22N2O2/c1-5-6-16-11(2)9-13(12(16)3)14(18)10-15(4)7-8-17/h5,9,17H,1,6-8,10H2,2-4H3
InChIKeyAFZYIJXOWHSVHL-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.40
Rot. Bonds7

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone (PubChem CID 110878025) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone
PubChem CID110878025
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone
SMILESC=CCn1c(C)cc(C(=O)CN(C)CCO)c1C
InChIInChI=1S/C14H22N2O2/c1-5-6-16-11(2)9-13(12(16)3)14(18)10-15(4)7-8-17/h5,9,17H,1,6-8,10H2,2-4H3
InChIKeyAFZYIJXOWHSVHL-UHFFFAOYSA-N
XLogP1.40
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 78793784
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111113853
(3aR,7aS)-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952127
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508138
1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7652333
N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 52891304
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3271623
2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-propylamino]-N-(2-methoxyphenyl)acetamide
CID 78818986
N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 2423353
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone
CID 112786507
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 8559210
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethanone
CID 62029188

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone (CID 110878025) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone is C=CCn1c(C)cc(C(=O)CN(C)CCO)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone?
The InChIKey is AFZYIJXOWHSVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-5-6-16-11(2)9-13(12(16)3)14(18)10-15(4)7-8-17/h5,9,17H,1,6-8,10H2,2-4H3.
What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone?
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone has a molecular weight of 250.34 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone is sourced from PubChem (CID 110878025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).