methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate

C21H28N2O4 — CID 52688678

IUPACmethyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(OCC(=O)c2cc(C)n(CCC(C)C)c2C)cc1
InChIInChI=1S/C21H28N2O4/c1-14(2)10-11-23-15(3)12-19(16(23)4)20(24)13-27-18-8-6-17(7-9-18)22-21(25)26-5/h6-9,12,14H,10-11,13H2,1-5H3,(H,22,25)
InChIKeyRBNISFCAJVRDBV-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.59
Rot. Bonds8

About methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate

methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate (PubChem CID 52688678) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate
PubChem CID52688678
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namemethyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(OCC(=O)c2cc(C)n(CCC(C)C)c2C)cc1
InChIInChI=1S/C21H28N2O4/c1-14(2)10-11-23-15(3)12-19(16(23)4)20(24)13-27-18-8-6-17(7-9-18)22-21(25)26-5/h6-9,12,14H,10-11,13H2,1-5H3,(H,22,25)
InChIKeyRBNISFCAJVRDBV-UHFFFAOYSA-N
XLogP4.59
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone
CID 55325776
1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone
CID 78880776
methyl 3-[3-[2-(4-cyanophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7818819
methyl 3-[3-[2-(4-carbamoylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7931649
2-(4-acetylphenoxy)-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone
CID 112781190
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
CID 18290647
3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one
CID 116791144
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632181
4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7503388
methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate
CID 7817035
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701623
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368208

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate (CID 52688678) is methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate is COC(=O)Nc1ccc(OCC(=O)c2cc(C)n(CCC(C)C)c2C)cc1.
What is the InChIKey of methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate?
The InChIKey is RBNISFCAJVRDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14(2)10-11-23-15(3)12-19(16(23)4)20(24)13-27-18-8-6-17(7-9-18)22-21(25)26-5/h6-9,12,14H,10-11,13H2,1-5H3,(H,22,25).
What are the key properties of methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate?
methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate has a molecular weight of 372.47 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate is sourced from PubChem (CID 52688678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).