N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide

C21H28N2O3 — CID 42724673

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(CC2CC3C=CC2C3)C(C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28N2O3/c1-13(2)15(4)22(12-19-10-16-6-8-17(19)9-16)21(24)18-7-5-14(3)20(11-18)23(25)26/h5-8,11,13,15-17,19H,9-10,12H2,1-4H3
InChIKeyUKKYOCJVVZIKBW-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.60
Rot. Bonds6

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide (PubChem CID 42724673) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide
PubChem CID42724673
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(CC2CC3C=CC2C3)C(C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28N2O3/c1-13(2)15(4)22(12-19-10-16-6-8-17(19)9-16)21(24)18-7-5-14(3)20(11-18)23(25)26/h5-8,11,13,15-17,19H,9-10,12H2,1-4H3
InChIKeyUKKYOCJVVZIKBW-UHFFFAOYSA-N
XLogP4.60
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide
CID 60520289
N-[(2-hydroxycyclopentyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 109399669
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 7259814
N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
CID 42764421
N,4-dimethyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 134047066
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 98140126
N,4-dimethyl-3-nitro-N-(1-phenylethyl)benzamide
CID 46564802
3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile
CID 61311443
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline
CID 63478127
N-ethyl-4-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 24529355

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide (CID 42724673) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide is Cc1ccc(C(=O)N(CC2CC3C=CC2C3)C(C)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide?
The InChIKey is UKKYOCJVVZIKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-13(2)15(4)22(12-19-10-16-6-8-17(19)9-16)21(24)18-7-5-14(3)20(11-18)23(25)26/h5-8,11,13,15-17,19H,9-10,12H2,1-4H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide has a molecular weight of 356.47 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 42724673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).