N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide

C23H24ClIN2O2 — CID 155671665

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide
SMILES[2H]CN(C(=O)c1ccc(I)cc1)C1C(C)(C)C(Oc2ccc(C#N)c(Cl)c2)C1(C)C
InChIInChI=1S/C23H24ClIN2O2/c1-22(2)20(27(5)19(28)14-6-9-16(25)10-7-14)23(3,4)21(22)29-17-11-8-15(13-26)18(24)12-17/h6-12,20-21H,1-5H3/i5D
InChIKeySSEPEWTULWTDJJ-UICOGKGYSA-N
MW523.82 g/mol
LogP5.77
Rot. Bonds5

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide (PubChem CID 155671665) has the molecular formula C23H24ClIN2O2 and a molecular weight of 523.82 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide
PubChem CID155671665
Molecular FormulaC23H24ClIN2O2
Molecular Weight523.82 g/mol
Exact Mass523.06
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide
SMILES[2H]CN(C(=O)c1ccc(I)cc1)C1C(C)(C)C(Oc2ccc(C#N)c(Cl)c2)C1(C)C
InChIInChI=1S/C23H24ClIN2O2/c1-22(2)20(27(5)19(28)14-6-9-16(25)10-7-14)23(3,4)21(22)29-17-11-8-15(13-26)18(24)12-17/h6-12,20-21H,1-5H3/i5D
InChIKeySSEPEWTULWTDJJ-UICOGKGYSA-N
XLogP5.77
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.82
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 163531856
4-[4-(azetidin-3-yl)piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 134414207
2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile
CID 176845596
6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 167417333
2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 154629182
4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 134413851
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide;ethane
CID 142409450
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide
CID 118881635
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carboxamide
CID 148941070
4-(5-bromo-2-pyridinyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 176982652
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 56648414
[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate
CID 175199579

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide (CID 155671665) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide is [2H]CN(C(=O)c1ccc(I)cc1)C1C(C)(C)C(Oc2ccc(C#N)c(Cl)c2)C1(C)C.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide?
The InChIKey is SSEPEWTULWTDJJ-UICOGKGYSA-N. The full InChI is InChI=1S/C23H24ClIN2O2/c1-22(2)20(27(5)19(28)14-6-9-16(25)10-7-14)23(3,4)21(22)29-17-11-8-15(13-26)18(24)12-17/h6-12,20-21H,1-5H3/i5D.
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide has a molecular weight of 523.82 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide is sourced from PubChem (CID 155671665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).