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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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).