N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide

C17H23NO — CID 98205461

IUPACN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C17H23NO/c1-11-4-3-5-15(8-11)17(19)18-12(2)16-10-13-6-7-14(16)9-13/h3-5,8,12-14,16H,6-7,9-10H2,1-2H3,(H,18,19)/t12-,13+,14+,16-/m0/s1
InChIKeyUQOHXOZETQDWMQ-NHIYQJMISA-N
MW257.38 g/mol
LogP3.55
Rot. Bonds3

About N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide (PubChem CID 98205461) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide
PubChem CID98205461
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC NameN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C17H23NO/c1-11-4-3-5-15(8-11)17(19)18-12(2)16-10-13-6-7-14(16)9-13/h3-5,8,12-14,16H,6-7,9-10H2,1-2H3,(H,18,19)/t12-,13+,14+,16-/m0/s1
InChIKeyUQOHXOZETQDWMQ-NHIYQJMISA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide with MolForge

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Related Compounds

N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 51163154
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-pyrrol-1-ylbenzamide
CID 98785559
1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea
CID 98329753
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide
CID 46559723
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(cyclopropylsulfamoyl)benzamide
CID 98785453
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1H-pyrazol-5-yl)benzamide
CID 166368495
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyridine-3-carboxamide
CID 124749087
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 43009008
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(tetrazol-1-yl)benzamide
CID 18271808
4-benzamido-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 46561078
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]pyridine-4-carboxamide
CID 98104808

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide?
The IUPAC name of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide (CID 98205461) is N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1.
What is the InChIKey of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide?
The InChIKey is UQOHXOZETQDWMQ-NHIYQJMISA-N. The full InChI is InChI=1S/C17H23NO/c1-11-4-3-5-15(8-11)17(19)18-12(2)16-10-13-6-7-14(16)9-13/h3-5,8,12-14,16H,6-7,9-10H2,1-2H3,(H,18,19)/t12-,13+,14+,16-/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide?
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide has a molecular weight of 257.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 98205461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).