N-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide

C21H25BrN2O2 — CID 71883536

IUPACN-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2(c3cccc(Br)c3)CCOCC2)c(C)n1C1CC1
InChIInChI=1S/C21H25BrN2O2/c1-14-12-19(15(2)24(14)18-6-7-18)20(25)23-21(8-10-26-11-9-21)16-4-3-5-17(22)13-16/h3-5,12-13,18H,6-11H2,1-2H3,(H,23,25)
InChIKeyJYDXKYVOZLXMDO-UHFFFAOYSA-N
MW417.35 g/mol
LogP4.64
Rot. Bonds4

About N-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide

N-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 71883536) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is N-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
PubChem CID71883536
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC NameN-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2(c3cccc(Br)c3)CCOCC2)c(C)n1C1CC1
InChIInChI=1S/C21H25BrN2O2/c1-14-12-19(15(2)24(14)18-6-7-18)20(25)23-21(8-10-26-11-9-21)16-4-3-5-17(22)13-16/h3-5,12-13,18H,6-11H2,1-2H3,(H,23,25)
InChIKeyJYDXKYVOZLXMDO-UHFFFAOYSA-N
XLogP4.64
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 47072703
trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide
CID 97010988
N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 138997374
4-(3-bromophenyl)-N-methyloxan-4-amine
CID 83693917
methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 71886185
2-(3-bromoanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654676
N-[4-(3-fluorophenyl)oxan-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 71993748
1-cyclopropyl-2,5-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide
CID 17471885
N-[4-(3-fluorophenyl)oxan-4-yl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119816176
1-cyclopropyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 124621007
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,6-dimethylanilino)ethanone
CID 110654437
2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol
CID 111332754

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide (CID 71883536) is N-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NC2(c3cccc(Br)c3)CCOCC2)c(C)n1C1CC1.
What is the InChIKey of N-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is JYDXKYVOZLXMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-14-12-19(15(2)24(14)18-6-7-18)20(25)23-21(8-10-26-11-9-21)16-4-3-5-17(22)13-16/h3-5,12-13,18H,6-11H2,1-2H3,(H,23,25).
What are the key properties of N-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide?
N-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 417.35 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 71883536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).