N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide

C22H24ClN3O2 — CID 170513934

IUPACN-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(C)nc3)C2(C)C)cc1Cl
InChIInChI=1S/C22H24ClN3O2/c1-13-7-8-14(12-25-13)18(27)26-19-21(2,3)20(22(19,4)5)28-15-9-10-17(24-6)16(23)11-15/h7-12,19-20H,1-5H3,(H,26,27)
InChIKeyRBHHIRDBVBNAGX-UHFFFAOYSA-N
MW397.91 g/mol
LogP5.21
Rot. Bonds4

About N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide (PubChem CID 170513934) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide
PubChem CID170513934
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC NameN-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(C)nc3)C2(C)C)cc1Cl
InChIInChI=1S/C22H24ClN3O2/c1-13-7-8-14(12-25-13)18(27)26-19-21(2,3)20(22(19,4)5)28-15-9-10-17(24-6)16(23)11-15/h7-12,19-20H,1-5H3,(H,26,27)
InChIKeyRBHHIRDBVBNAGX-UHFFFAOYSA-N
XLogP5.21
TPSA55.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.91
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-propan-2-ylpyridine-3-carboxamide
CID 153454114
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide;ethane
CID 142409450
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide
CID 170513653
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
CID 170666615
2-[4-[2-[1-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetic acid
CID 153104309
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]-4-[4-(3-methoxypropyl)triazol-1-yl]benzamide
CID 153467079
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 167417221
tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 140860675
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
CID 155642446
2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium
CID 171083394
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide
CID 170666610

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide (CID 170513934) is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(C)nc3)C2(C)C)cc1Cl.
What is the InChIKey of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide?
The InChIKey is RBHHIRDBVBNAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-13-7-8-14(12-25-13)18(27)26-19-21(2,3)20(22(19,4)5)28-15-9-10-17(24-6)16(23)11-15/h7-12,19-20H,1-5H3,(H,26,27).
What are the key properties of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide?
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide has a molecular weight of 397.91 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 170513934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).