5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

C18H20BrNO2 — CID 18286511

IUPAC5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCC2=CCCCC2)oc2ccc(Br)cc12
InChIInChI=1S/C18H20BrNO2/c1-12-15-11-14(19)7-8-16(15)22-17(12)18(21)20-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,20,21)
InChIKeyQAEGHQPBPBITIC-UHFFFAOYSA-N
MW362.27 g/mol
LogP5.12
Rot. Bonds4

About 5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 18286511) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID18286511
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Name5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCC2=CCCCC2)oc2ccc(Br)cc12
InChIInChI=1S/C18H20BrNO2/c1-12-15-11-14(19)7-8-16(15)22-17(12)18(21)20-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,20,21)
InChIKeyQAEGHQPBPBITIC-UHFFFAOYSA-N
XLogP5.12
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.27
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 27666383
5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 103767302
5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 107847340
5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-ethoxybenzamide
CID 17352908
5-chloro-N-[2-(cyclohexen-1-yl)ethyl]furan-2-carboxamide
CID 29413921
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1,3-benzoxazole-5-carboxamide
CID 110387902
5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
CID 39835126
5-bromo-3-methyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 852717
5-bromo-N-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 155942919
N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 19245313
6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2H-chromene-3-carboxamide
CID 22578541
5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide
CID 3950385

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide (CID 18286511) is 5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCC2=CCCCC2)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is QAEGHQPBPBITIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-12-15-11-14(19)7-8-16(15)22-17(12)18(21)20-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,20,21).
What are the key properties of 5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 362.27 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18286511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).