1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone

C21H26N2O3 — CID 70784436

IUPAC1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC[C@H]1COCCN1C(=O)c1ccc(-n2c(C)cc(C(C)=O)c2C)cc1
InChIInChI=1S/C21H26N2O3/c1-5-18-13-26-11-10-22(18)21(25)17-6-8-19(9-7-17)23-14(2)12-20(15(23)3)16(4)24/h6-9,12,18H,5,10-11,13H2,1-4H3/t18-/m0/s1
InChIKeySDYNVYQICZFKPF-SFHVURJKSA-N
MW354.45 g/mol
LogP3.55
Rot. Bonds4

About 1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone

1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 70784436) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID70784436
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC[C@H]1COCCN1C(=O)c1ccc(-n2c(C)cc(C(C)=O)c2C)cc1
InChIInChI=1S/C21H26N2O3/c1-5-18-13-26-11-10-22(18)21(25)17-6-8-19(9-7-17)23-14(2)12-20(15(23)3)16(4)24/h6-9,12,18H,5,10-11,13H2,1-4H3/t18-/m0/s1
InChIKeySDYNVYQICZFKPF-SFHVURJKSA-N
XLogP3.55
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[4-(aminomethyl)phenyl]-(3-ethylmorpholin-4-yl)methanone
CID 43611605
(3-chloro-4-hydroxyphenyl)-(3-ethylmorpholin-4-yl)methanone
CID 43613528
(3-ethylmorpholin-4-yl)-[5-methyl-2-(methylamino)phenyl]methanone
CID 55083039
(3-ethylmorpholin-4-yl)-(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone
CID 104614640
(6-bromo-3-pyridinyl)-(3-ethylmorpholin-4-yl)methanone
CID 66464852
2-(3-ethylmorpholine-4-carbonyl)-3,6-dimethylbenzoic acid
CID 103428878
(3-ethylmorpholin-4-yl)-(5-iodothiophen-3-yl)methanone
CID 78966403
acetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone
CID 154907133
(3-ethylmorpholin-4-yl)-(5-hydroxy-3-pyridinyl)methanone
CID 55257874
[(3S)-3-ethylmorpholin-4-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 70772603
(3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone
CID 43613168
[3-(chloromethyl)morpholin-4-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 107673227

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 70784436) is 1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone is CC[C@H]1COCCN1C(=O)c1ccc(-n2c(C)cc(C(C)=O)c2C)cc1.
What is the InChIKey of 1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is SDYNVYQICZFKPF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-5-18-13-26-11-10-22(18)21(25)17-6-8-19(9-7-17)23-14(2)12-20(15(23)3)16(4)24/h6-9,12,18H,5,10-11,13H2,1-4H3/t18-/m0/s1.
What are the key properties of 1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 354.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 70784436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).