N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide

C17H22BrNO2 — CID 98307224

IUPACN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C17H22BrNO2/c1-10(14-8-11-3-4-12(14)7-11)19-17(20)15-9-13(21-2)5-6-16(15)18/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,19,20)/t10-,11-,12-,14+/m0/s1
InChIKeySAGBPYVMMVLTFX-ZJQBRPOHSA-N
MW352.27 g/mol
LogP4.01
Rot. Bonds4

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide (PubChem CID 98307224) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide
PubChem CID98307224
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C17H22BrNO2/c1-10(14-8-11-3-4-12(14)7-11)19-17(20)15-9-13(21-2)5-6-16(15)18/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,19,20)/t10-,11-,12-,14+/m0/s1
InChIKeySAGBPYVMMVLTFX-ZJQBRPOHSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide with MolForge

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Related Compounds

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dimethoxybenzamide
CID 98288796
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-5-fluorobenzamide
CID 24699631
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxybenzamide
CID 98233696
2-bromo-5-methoxy-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241573
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4-fluorobenzamide
CID 24708984
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-3,5-dimethoxybenzamide
CID 43021469
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(2,5-dimethoxyphenyl)oxamide
CID 108512002
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 76859809
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 98162028
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 98371540
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide
CID 98074257
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide
CID 98124243

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide?
The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide (CID 98307224) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide is COc1ccc(Br)c(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide?
The InChIKey is SAGBPYVMMVLTFX-ZJQBRPOHSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-10(14-8-11-3-4-12(14)7-11)19-17(20)15-9-13(21-2)5-6-16(15)18/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,19,20)/t10-,11-,12-,14+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide?
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide has a molecular weight of 352.27 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide is sourced from PubChem (CID 98307224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).