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

C19H28BN3O4 — CID 155703049

IUPAC(E)-4-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide
SMILESCC1(C)OB(c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)OC1(C)C
InChIInChI=1S/C19H28BN3O4/c1-18(2)19(3,4)27-20(26-18)15-7-8-16(21-14-15)22-17(24)6-5-9-23-10-12-25-13-11-23/h5-8,14H,9-13H2,1-4H3,(H,21,22,24)/b6-5+
InChIKeyMKFADHDWZTURDA-AATRIKPKSA-N
MW373.26 g/mol
LogP1.21
Rot. Bonds5

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

(E)-4-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide (PubChem CID 155703049) has the molecular formula C19H28BN3O4 and a molecular weight of 373.26 g/mol. Its IUPAC name is (E)-4-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)-4-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide
PubChem CID155703049
Molecular FormulaC19H28BN3O4
Molecular Weight373.26 g/mol
Exact Mass373.22
IUPAC Name(E)-4-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide
SMILESCC1(C)OB(c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)OC1(C)C
InChIInChI=1S/C19H28BN3O4/c1-18(2)19(3,4)27-20(26-18)15-7-8-16(21-14-15)22-17(24)6-5-9-23-10-12-25-13-11-23/h5-8,14H,9-13H2,1-4H3,(H,21,22,24)/b6-5+
InChIKeyMKFADHDWZTURDA-AATRIKPKSA-N
XLogP1.21
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
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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Launch Full Analysis

Related Compounds

N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]prop-2-enamide
CID 175985481
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholin-4-amine
CID 44755170
(E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide
CID 145196968
(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
(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide
CID 164533260
N-methyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]acetamide
CID 131552920
morpholin-4-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanol
CID 144636722
2-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]acetamide
CID 152525265
3-[6-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 123951994
(E)-N-[(5-bromo-2-pyridinyl)methyl]-4-morpholin-4-ylbut-2-enamide
CID 155168075
(E)-4-morpholin-4-ylbut-2-enoic acid
CID 22466617
N-(2-morpholin-4-ylethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide
CID 177227331

Frequently Asked Questions

What is the IUPAC name of (E)-4-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)-4-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide (CID 155703049) is (E)-4-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)-4-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)-4-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide is CC1(C)OB(c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)OC1(C)C.
What is the InChIKey of (E)-4-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide?
The InChIKey is MKFADHDWZTURDA-AATRIKPKSA-N. The full InChI is InChI=1S/C19H28BN3O4/c1-18(2)19(3,4)27-20(26-18)15-7-8-16(21-14-15)22-17(24)6-5-9-23-10-12-25-13-11-23/h5-8,14H,9-13H2,1-4H3,(H,21,22,24)/b6-5+.
What are the key properties of (E)-4-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide?
(E)-4-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 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-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 155703049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).