N-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide

C27H34N2O2 — CID 170683297

IUPACN-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide
SMILES[C-]#[N+]c1c(C)cc(OC2C(C)(C)C(NC(=O)c3ccc(C(C)C)cc3)C2(C)C)cc1C
InChIInChI=1S/C27H34N2O2/c1-16(2)19-10-12-20(13-11-19)23(30)29-24-26(5,6)25(27(24,7)8)31-21-14-17(3)22(28-9)18(4)15-21/h10-16,24-25H,1-8H3,(H,29,30)
InChIKeyUFIVIWVYZQVYQM-UHFFFAOYSA-N
MW418.58 g/mol
LogP6.59
Rot. Bonds5

About N-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide

N-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide (PubChem CID 170683297) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide
PubChem CID170683297
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC NameN-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide
SMILES[C-]#[N+]c1c(C)cc(OC2C(C)(C)C(NC(=O)c3ccc(C(C)C)cc3)C2(C)C)cc1C
InChIInChI=1S/C27H34N2O2/c1-16(2)19-10-12-20(13-11-19)23(30)29-24-26(5,6)25(27(24,7)8)31-21-14-17(3)22(28-9)18(4)15-21/h10-16,24-25H,1-8H3,(H,29,30)
InChIKeyUFIVIWVYZQVYQM-UHFFFAOYSA-N
XLogP6.59
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-isocyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide
CID 170683288
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide
CID 170513653
molecular hydrogen;N-(2,2,3,4,4-pentamethylcyclobutyl)-4-propan-2-ylbenzamide
CID 176982316
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide
CID 170513934
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide
CID 118881635
1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide
CID 163985211
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide
CID 176982845
4-propan-2-yl-N-[4-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]benzamide
CID 1001424
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide
CID 170666610
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(3-methoxypropyl)triazol-1-yl]benzamide
CID 153467079
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-4-chlorobenzamide
CID 79710945
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide
CID 140860999

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide (CID 170683297) is N-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide is [C-]#[N+]c1c(C)cc(OC2C(C)(C)C(NC(=O)c3ccc(C(C)C)cc3)C2(C)C)cc1C.
What is the InChIKey of N-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide?
The InChIKey is UFIVIWVYZQVYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-16(2)19-10-12-20(13-11-19)23(30)29-24-26(5,6)25(27(24,7)8)31-21-14-17(3)22(28-9)18(4)15-21/h10-16,24-25H,1-8H3,(H,29,30).
What are the key properties of N-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide?
N-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide has a molecular weight of 418.58 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 170683297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).