(1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C17H21NO — CID 98378388

IUPAC(1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCc1cccc(C)c1NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H21NO/c1-3-13-6-4-5-11(2)16(13)18-17(19)15-10-12-7-8-14(15)9-12/h4-8,12,14-15H,3,9-10H2,1-2H3,(H,18,19)/t12-,14-,15+/m0/s1
InChIKeyIIFQVCIAENTDRG-AEGPPILISA-N
MW255.36 g/mol
LogP3.71
Rot. Bonds3

About (1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98378388) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98378388
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCc1cccc(C)c1NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H21NO/c1-3-13-6-4-5-11(2)16(13)18-17(19)15-10-12-7-8-14(15)9-12/h4-8,12,14-15H,3,9-10H2,1-2H3,(H,18,19)/t12-,14-,15+/m0/s1
InChIKeyIIFQVCIAENTDRG-AEGPPILISA-N
XLogP3.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.71
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-(2,3-dimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42906227
(1R,2S,3R,4R)-3-[(2-ethyl-6-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298468
1-N-(2,6-difluorophenyl)-2-N-(2-ethyl-6-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142279
N-(2-ethyl-6-methylphenyl)-2-hydroxycyclopentane-1-carboxamide
CID 110015386
1-N,1-N-diethyl-2-N-(2-ethyl-6-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109139318
2-N-[2-(dimethylamino)ethyl]-1-N-(2-ethyl-6-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109133722
2-N-(2-tert-butylphenyl)-1-N-(2-ethyl-6-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142222
N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747
3-amino-N-(2-ethyl-6-methylphenyl)cyclopentane-1-carboxamide
CID 66032656
1-N-(2-ethyl-6-methylphenyl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135358
1-N-ethyl-2-N-(2-ethyl-6-methylphenyl)-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109142141
N-(2,5-dimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42905929

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98378388) is (1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCc1cccc(C)c1NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is IIFQVCIAENTDRG-AEGPPILISA-N. The full InChI is InChI=1S/C17H21NO/c1-3-13-6-4-5-11(2)16(13)18-17(19)15-10-12-7-8-14(15)9-12/h4-8,12,14-15H,3,9-10H2,1-2H3,(H,18,19)/t12-,14-,15+/m0/s1.
What are the key properties of (1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 255.36 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98378388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).