1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone

C22H31N2O4+ — CID 9276085

IUPAC1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)C[NH+]3CCOCC3)c2C)cc1OC
InChIInChI=1S/C22H30N2O4/c1-16-13-19(20(25)15-23-9-11-28-12-10-23)17(2)24(16)8-7-18-5-6-21(26-3)22(14-18)27-4/h5-6,13-14H,7-12,15H2,1-4H3/p+1
InChIKeyYFJHOJBVWQQBGO-UHFFFAOYSA-O
MW387.50 g/mol
LogP1.46
Rot. Bonds8

About 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone

1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone (PubChem CID 9276085) has the molecular formula C22H31N2O4+ and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone.

Molecular Properties

Compound Name1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone
PubChem CID9276085
Molecular FormulaC22H31N2O4+
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)C[NH+]3CCOCC3)c2C)cc1OC
InChIInChI=1S/C22H30N2O4/c1-16-13-19(20(25)15-23-9-11-28-12-10-23)17(2)24(16)8-7-18-5-6-21(26-3)22(14-18)27-4/h5-6,13-14H,7-12,15H2,1-4H3/p+1
InChIKeyYFJHOJBVWQQBGO-UHFFFAOYSA-O
XLogP1.46
TPSA54.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 42015082
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 9248894
2-[[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 26649624
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 9130250
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 8997334
1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 1184236
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3723849
[5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 163457573
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8871683
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one
CID 54680056
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 944065
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891305

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone?
The IUPAC name of 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone (CID 9276085) is 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone.
What is the SMILES notation for 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone?
The canonical SMILES for 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone is COc1ccc(CCn2c(C)cc(C(=O)C[NH+]3CCOCC3)c2C)cc1OC.
What is the InChIKey of 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone?
The InChIKey is YFJHOJBVWQQBGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N2O4/c1-16-13-19(20(25)15-23-9-11-28-12-10-23)17(2)24(16)8-7-18-5-6-21(26-3)22(14-18)27-4/h5-6,13-14H,7-12,15H2,1-4H3/p+1.
What are the key properties of 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone?
1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone has a molecular weight of 387.50 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone is sourced from PubChem (CID 9276085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).