N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide

C23H26BrN3O3 — CID 167417892

IUPACN-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(N(CCO)C(=O)c3cccnc3)C2(C)C)cc1Br
InChIInChI=1S/C23H26BrN3O3/c1-22(2)20(27(11-12-28)19(29)15-7-6-10-26-14-15)23(3,4)21(22)30-16-8-9-18(25-5)17(24)13-16/h6-10,13-14,20-21,28H,11-12H2,1-4H3
InChIKeyFFNUIEDBGXGHPG-UHFFFAOYSA-N
MW472.38 g/mol
LogP4.71
Rot. Bonds6

About N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide

N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide (PubChem CID 167417892) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
PubChem CID167417892
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC NameN-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(N(CCO)C(=O)c3cccnc3)C2(C)C)cc1Br
InChIInChI=1S/C23H26BrN3O3/c1-22(2)20(27(11-12-28)19(29)15-7-6-10-26-14-15)23(3,4)21(22)30-16-8-9-18(25-5)17(24)13-16/h6-10,13-14,20-21,28H,11-12H2,1-4H3
InChIKeyFFNUIEDBGXGHPG-UHFFFAOYSA-N
XLogP4.71
TPSA67.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 84510950
N-(2-hydroxyethyl)-N-propylpyridine-3-carboxamide
CID 60670678
N-(3-aminopropyl)-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 28767903
N-(chloromethyl)-N-methylpyridine-3-carboxamide
CID 141227221
N-[(4-methoxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 86975589
N-(3-aminopropyl)-N-cyclopentylpyridine-3-carboxamide
CID 43136838
N,N-dimethylpyridine-3-carboxamide;ethane
CID 142562125
N,N-dimethylpyridine-3-carboxamide;hydrogen peroxide
CID 174921681
N'-(2-hydroxyethyl)-N'-methylpyridine-3-carbohydrazide
CID 91621752
1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
N-(3-aminopropyl)-N-cyclohexylpyridine-3-carboxamide
CID 43319410
N-(2-methoxyethyl)-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]pyridine-3-carboxamide
CID 24732014

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide (CID 167417892) is N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(N(CCO)C(=O)c3cccnc3)C2(C)C)cc1Br.
What is the InChIKey of N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The InChIKey is FFNUIEDBGXGHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-22(2)20(27(11-12-28)19(29)15-7-6-10-26-14-15)23(3,4)21(22)30-16-8-9-18(25-5)17(24)13-16/h6-10,13-14,20-21,28H,11-12H2,1-4H3.
What are the key properties of N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide?
N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide has a molecular weight of 472.38 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 167417892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).