N-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide

C21H28IN3O — CID 143590862

IUPACN-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide
SMILESCc1cccnc1N1CCI(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H28IN3O/c1-16-6-5-13-23-19(16)25-14-11-22(12-15-25)20(26)24-18-9-7-17(8-10-18)21(2,3)4/h5-10,13H,11-12,14-15H2,1-4H3,(H,24,26)
InChIKeyVCPLFLVMLQBLIK-UHFFFAOYSA-N
MW465.38 g/mol
LogP5.25
Rot. Bonds3

About N-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide

N-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide (PubChem CID 143590862) has the molecular formula C21H28IN3O and a molecular weight of 465.38 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide
PubChem CID143590862
Molecular FormulaC21H28IN3O
Molecular Weight465.38 g/mol
Exact Mass465.13
IUPAC NameN-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide
SMILESCc1cccnc1N1CCI(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H28IN3O/c1-16-6-5-13-23-19(16)25-14-11-22(12-15-25)20(26)24-18-9-7-17(8-10-18)21(2,3)4/h5-10,13H,11-12,14-15H2,1-4H3,(H,24,26)
InChIKeyVCPLFLVMLQBLIK-UHFFFAOYSA-N
XLogP5.25
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(4-tert-butylphenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 67007688
(3S)-N-(4-tert-butylphenyl)-3-methyl-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 58665278
N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
2-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]propan-2-ol
CID 173123484
(3R)-3-methyl-1-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 67008163
(3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide
CID 69222113
N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11474160
(3R)-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-1-(3-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 67008368
methyl 1-(3-methyl-2-pyridinyl)piperidine-4-carboxylate
CID 55138629
(2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide
CID 142660233
1-methyl-4-(3-methyl-2-pyridinyl)piperazine
CID 46739573
N-(4-tert-butylphenyl)-N'-pyridin-2-yloxamide
CID 108525928

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide (CID 143590862) is N-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide is Cc1cccnc1N1CCI(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide?
The InChIKey is VCPLFLVMLQBLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28IN3O/c1-16-6-5-13-23-19(16)25-14-11-22(12-15-25)20(26)24-18-9-7-17(8-10-18)21(2,3)4/h5-10,13H,11-12,14-15H2,1-4H3,(H,24,26).
What are the key properties of N-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide?
N-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide has a molecular weight of 465.38 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide is sourced from PubChem (CID 143590862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).