N-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide

C23H35BN2O4 — CID 177227331

IUPACN-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide
SMILESCC1(C)OB(c2ccc(C3CC(C(=O)NCCN4CCOCC4)C3)cc2)OC1(C)C
InChIInChI=1S/C23H35BN2O4/c1-22(2)23(3,4)30-24(29-22)20-7-5-17(6-8-20)18-15-19(16-18)21(27)25-9-10-26-11-13-28-14-12-26/h5-8,18-19H,9-16H2,1-4H3,(H,25,27)
InChIKeyFMNQIAGRNTWJKI-UHFFFAOYSA-N
MW414.36 g/mol
LogP1.93
Rot. Bonds6

About N-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide

N-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide (PubChem CID 177227331) has the molecular formula C23H35BN2O4 and a molecular weight of 414.36 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide
PubChem CID177227331
Molecular FormulaC23H35BN2O4
Molecular Weight414.36 g/mol
Exact Mass414.27
IUPAC NameN-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide
SMILESCC1(C)OB(c2ccc(C3CC(C(=O)NCCN4CCOCC4)C3)cc2)OC1(C)C
InChIInChI=1S/C23H35BN2O4/c1-22(2)23(3,4)30-24(29-22)20-7-5-17(6-8-20)18-15-19(16-18)21(27)25-9-10-26-11-13-28-14-12-26/h5-8,18-19H,9-16H2,1-4H3,(H,25,27)
InChIKeyFMNQIAGRNTWJKI-UHFFFAOYSA-N
XLogP1.93
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide (CID 177227331) is N-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide is CC1(C)OB(c2ccc(C3CC(C(=O)NCCN4CCOCC4)C3)cc2)OC1(C)C.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide?
The InChIKey is FMNQIAGRNTWJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BN2O4/c1-22(2)23(3,4)30-24(29-22)20-7-5-17(6-8-20)18-15-19(16-18)21(27)25-9-10-26-11-13-28-14-12-26/h5-8,18-19H,9-16H2,1-4H3,(H,25,27).
What are the key properties of N-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide?
N-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide has a molecular weight of 414.36 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 177227331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).