N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

C21H28N2O3 — CID 6838795

IUPACN-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCCCCc1ccc(NC(=O)C23CCC(C)(C(=NO)C2=O)C3(C)C)cc1
InChIInChI=1S/C21H28N2O3/c1-5-6-7-14-8-10-15(11-9-14)22-18(25)21-13-12-20(4,19(21,2)3)16(23-26)17(21)24/h8-11,26H,5-7,12-13H2,1-4H3,(H,22,25)
InChIKeyBOAMGWLKGKEJDA-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.19
Rot. Bonds5

About N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6838795) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6838795
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCCCCc1ccc(NC(=O)C23CCC(C)(C(=NO)C2=O)C3(C)C)cc1
InChIInChI=1S/C21H28N2O3/c1-5-6-7-14-8-10-15(11-9-14)22-18(25)21-13-12-20(4,19(21,2)3)16(23-26)17(21)24/h8-11,26H,5-7,12-13H2,1-4H3,(H,22,25)
InChIKeyBOAMGWLKGKEJDA-UHFFFAOYSA-N
XLogP4.19
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxyimino-4,7,7-trimethyl-2-oxo-N-pyridin-4-ylbicyclo[2.2.1]heptane-1-carboxamide
CID 6838804
(3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416664
N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838814
N-(3,5-dichlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838807
2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728417
(3Z)-N,N-dibenzyl-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416641
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
N-(4-butylphenyl)-2-hydroxyiminoacetamide
CID 53405867
4,7,7-trimethyl-2,3-dioxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 5296584
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
N-(4-butylphenyl)-2-ethylpyrrolidine-2-carboxamide
CID 83080696

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 6838795) is N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is CCCCc1ccc(NC(=O)C23CCC(C)(C(=NO)C2=O)C3(C)C)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is BOAMGWLKGKEJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-6-7-14-8-10-15(11-9-14)22-18(25)21-13-12-20(4,19(21,2)3)16(23-26)17(21)24/h8-11,26H,5-7,12-13H2,1-4H3,(H,22,25).
What are the key properties of N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6838795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).