N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide

C16H19NO — CID 98819419

IUPACN-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C16H19NO/c1-11-2-5-13(6-3-11)16(18)17-10-15-9-12-4-7-14(15)8-12/h2-7,12,14-15H,8-10H2,1H3,(H,17,18)/t12-,14-,15+/m0/s1
InChIKeyLCZBWGGEEJAQJN-AEGPPILISA-N
MW241.33 g/mol
LogP2.94
Rot. Bonds3

About N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide

N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide (PubChem CID 98819419) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide
PubChem CID98819419
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC NameN-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C16H19NO/c1-11-2-5-13(6-3-11)16(18)17-10-15-9-12-4-7-14(15)8-12/h2-7,12,14-15H,8-10H2,1H3,(H,17,18)/t12-,14-,15+/m0/s1
InChIKeyLCZBWGGEEJAQJN-AEGPPILISA-N
XLogP2.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide
CID 99794880
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 98886141
N-[[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]acetamide
CID 130645148
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide
CID 99731798
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide
CID 99731800
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-chlorobenzamide
CID 3931382
2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 98205812
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylbenzenesulfonamide
CID 4680365
3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dimethylurea
CID 24847532
4-methyl-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide
CID 5298348
4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide
CID 97180653
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)hydroxylamine
CID 13440364

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide?
The IUPAC name of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide (CID 98819419) is N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide?
The InChIKey is LCZBWGGEEJAQJN-AEGPPILISA-N. The full InChI is InChI=1S/C16H19NO/c1-11-2-5-13(6-3-11)16(18)17-10-15-9-12-4-7-14(15)8-12/h2-7,12,14-15H,8-10H2,1H3,(H,17,18)/t12-,14-,15+/m0/s1.
What are the key properties of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide?
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide has a molecular weight of 241.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide is sourced from PubChem (CID 98819419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).