3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C24H35NO — CID 19027903

IUPAC3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCCCCCCC1C2C=CC(C2)C1C(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C24H35NO/c1-5-6-7-8-9-10-21-19-11-12-20(15-19)22(21)24(26)25-23-17(3)13-16(2)14-18(23)4/h11-14,19-22H,5-10,15H2,1-4H3,(H,25,26)
InChIKeyWFVUJYLMKGIARG-UHFFFAOYSA-N
MW353.55 g/mol
LogP6.35
Rot. Bonds8

About 3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 19027903) has the molecular formula C24H35NO and a molecular weight of 353.55 g/mol. Its IUPAC name is 3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID19027903
Molecular FormulaC24H35NO
Molecular Weight353.55 g/mol
Exact Mass353.27
IUPAC Name3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCCCCCCC1C2C=CC(C2)C1C(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C24H35NO/c1-5-6-7-8-9-10-21-19-11-12-20(15-19)22(21)24(26)25-23-17(3)13-16(2)14-18(23)4/h11-14,19-22H,5-10,15H2,1-4H3,(H,25,26)
InChIKeyWFVUJYLMKGIARG-UHFFFAOYSA-N
XLogP6.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298179
3-butyl-N-(4-methoxy-2-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 21079939
3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4570967
1-pentyl-N-(2,4,6-trimethylphenyl)pyrrolidine-2-carboxamide
CID 3916736
N-dodecyl-N'-(2,4,6-trimethylphenyl)oxamide
CID 3100446
3-[(1S,4R)-3-pentylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one
CID 10755013
(1R,2R,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124581110
(1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124794669
(3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11853328
(1R,2S,3R,4R)-3-[(2-ethyl-6-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298468
4-pentyl-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113110801
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 19027903) is 3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCCCCCCC1C2C=CC(C2)C1C(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of 3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is WFVUJYLMKGIARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO/c1-5-6-7-8-9-10-21-19-11-12-20(15-19)22(21)24(26)25-23-17(3)13-16(2)14-18(23)4/h11-14,19-22H,5-10,15H2,1-4H3,(H,25,26).
What are the key properties of 3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 353.55 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 19027903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).