5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide

C22H29BrN2O2 — CID 3950385

IUPAC5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCC2(N3CCCCC3)CCCCC2)oc2ccc(Br)cc12
InChIInChI=1S/C22H29BrN2O2/c1-16-18-14-17(23)8-9-19(18)27-20(16)21(26)24-15-22(10-4-2-5-11-22)25-12-6-3-7-13-25/h8-9,14H,2-7,10-13,15H2,1H3,(H,24,26)
InChIKeyKJCRYSQKWSFPBG-UHFFFAOYSA-N
MW433.39 g/mol
LogP5.42
Rot. Bonds4

About 5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide

5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide (PubChem CID 3950385) has the molecular formula C22H29BrN2O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide
PubChem CID3950385
Molecular FormulaC22H29BrN2O2
Molecular Weight433.39 g/mol
Exact Mass432.14
IUPAC Name5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCC2(N3CCCCC3)CCCCC2)oc2ccc(Br)cc12
InChIInChI=1S/C22H29BrN2O2/c1-16-18-14-17(23)8-9-19(18)27-20(16)21(26)24-15-22(10-4-2-5-11-22)25-12-6-3-7-13-25/h8-9,14H,2-7,10-13,15H2,1H3,(H,24,26)
InChIKeyKJCRYSQKWSFPBG-UHFFFAOYSA-N
XLogP5.42
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-3-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 52984463
5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 55709892
5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide
CID 43843000
5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 4807750
5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
CID 35344004
5-ethyl-3-methyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide
CID 91957127
5-bromo-3-methyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 852717
5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 18286511
5-bromo-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1-benzofuran-2-carboxamide
CID 8852037
5-bromo-3-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 60557641
5-bromo-3-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-1-benzofuran-2-carboxamide
CID 16573952
3-methyl-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-1-benzofuran-2-carboxamide
CID 91957980

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide (CID 3950385) is 5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCC2(N3CCCCC3)CCCCC2)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide?
The InChIKey is KJCRYSQKWSFPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O2/c1-16-18-14-17(23)8-9-19(18)27-20(16)21(26)24-15-22(10-4-2-5-11-22)25-12-6-3-7-13-25/h8-9,14H,2-7,10-13,15H2,1H3,(H,24,26).
What are the key properties of 5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide?
5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3950385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).