(E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide

C19H28BN3O4 — CID 175196247

IUPAC(E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide
SMILESC/C=C/C(=O)N(c1ccc(B2OC(C)(C)C(C)(C)O2)cn1)N1CCOCC1
InChIInChI=1S/C19H28BN3O4/c1-6-7-17(24)23(22-10-12-25-13-11-22)16-9-8-15(14-21-16)20-26-18(2,3)19(4,5)27-20/h6-9,14H,10-13H2,1-5H3/b7-6+
InChIKeyMHRHKLIAVKYFPY-VOTSOKGWSA-N
MW373.26 g/mol
LogP1.54
Rot. Bonds4

About (E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide

(E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide (PubChem CID 175196247) has the molecular formula C19H28BN3O4 and a molecular weight of 373.26 g/mol. Its IUPAC name is (E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide
PubChem CID175196247
Molecular FormulaC19H28BN3O4
Molecular Weight373.26 g/mol
Exact Mass373.22
IUPAC Name(E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide
SMILESC/C=C/C(=O)N(c1ccc(B2OC(C)(C)C(C)(C)O2)cn1)N1CCOCC1
InChIInChI=1S/C19H28BN3O4/c1-6-7-17(24)23(22-10-12-25-13-11-22)16-9-8-15(14-21-16)20-26-18(2,3)19(4,5)27-20/h6-9,14H,10-13H2,1-5H3/b7-6+
InChIKeyMHRHKLIAVKYFPY-VOTSOKGWSA-N
XLogP1.54
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide
CID 155703049
N-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 71113316
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholin-4-amine
CID 44755170
morpholin-4-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanol
CID 144636722
N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 71304524
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
[2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
CID 91820756
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate
CID 90095738
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]prop-2-enamide
CID 175985481
tert-butyl N-butyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 75487100
4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-yl]morpholine
CID 156726497
CID 166555025
CID 166555025

Frequently Asked Questions

What is the IUPAC name of (E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide?
The IUPAC name of (E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide (CID 175196247) is (E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide.
What is the SMILES notation for (E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide?
The canonical SMILES for (E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide is C/C=C/C(=O)N(c1ccc(B2OC(C)(C)C(C)(C)O2)cn1)N1CCOCC1.
What is the InChIKey of (E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide?
The InChIKey is MHRHKLIAVKYFPY-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H28BN3O4/c1-6-7-17(24)23(22-10-12-25-13-11-22)16-9-8-15(14-21-16)20-26-18(2,3)19(4,5)27-20/h6-9,14H,10-13H2,1-5H3/b7-6+.
What are the key properties of (E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide?
(E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide has a molecular weight of 373.26 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide is sourced from PubChem (CID 175196247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).