N-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide

C20H23Cl2N3O2 — CID 11452554

IUPACN-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C20H23Cl2N3O2/c1-20(2,3)24-19(26)25-11-15(12-25)27-17(13-6-8-14(21)9-7-13)16-5-4-10-23-18(16)22/h4-10,15,17H,11-12H2,1-3H3,(H,24,26)
InChIKeyYXUMIJMWSKIONG-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.69
Rot. Bonds4

About N-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide

N-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide (PubChem CID 11452554) has the molecular formula C20H23Cl2N3O2 and a molecular weight of 408.33 g/mol. Its IUPAC name is N-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide
PubChem CID11452554
Molecular FormulaC20H23Cl2N3O2
Molecular Weight408.33 g/mol
Exact Mass407.12
IUPAC NameN-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C20H23Cl2N3O2/c1-20(2,3)24-19(26)25-11-15(12-25)27-17(13-6-8-14(21)9-7-13)16-5-4-10-23-18(16)22/h4-10,15,17H,11-12H2,1-3H3,(H,24,26)
InChIKeyYXUMIJMWSKIONG-UHFFFAOYSA-N
XLogP4.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide (CID 11452554) is N-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide is CC(C)(C)NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1.
What is the InChIKey of N-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide?
The InChIKey is YXUMIJMWSKIONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2/c1-20(2,3)24-19(26)25-11-15(12-25)27-17(13-6-8-14(21)9-7-13)16-5-4-10-23-18(16)22/h4-10,15,17H,11-12H2,1-3H3,(H,24,26).
What are the key properties of N-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide?
N-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide has a molecular weight of 408.33 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 11452554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).