N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide

C21H31B2NO5 — CID 122230898

IUPACN-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide
SMILESCC1(C)OB(C(=CC(=O)Nc2ccccc2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C21H31B2NO5/c1-18(2)19(3,4)27-22(26-18)16(23-28-20(5,6)21(7,8)29-23)14-17(25)24-15-12-10-9-11-13-15/h9-14H,1-8H3,(H,24,25)
InChIKeyYXZBVAXGZVVOSP-UHFFFAOYSA-N
MW399.11 g/mol
LogP3.81
Rot. Bonds4

About N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide

N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide (PubChem CID 122230898) has the molecular formula C21H31B2NO5 and a molecular weight of 399.11 g/mol. Its IUPAC name is N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide
PubChem CID122230898
Molecular FormulaC21H31B2NO5
Molecular Weight399.11 g/mol
Exact Mass399.24
IUPAC NameN-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide
SMILESCC1(C)OB(C(=CC(=O)Nc2ccccc2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C21H31B2NO5/c1-18(2)19(3,4)27-22(26-18)16(23-28-20(5,6)21(7,8)29-23)14-17(25)24-15-12-10-9-11-13-15/h9-14H,1-8H3,(H,24,25)
InChIKeyYXZBVAXGZVVOSP-UHFFFAOYSA-N
XLogP3.81
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.11
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
(Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid
CID 88841079
N-phenyl-3-trimethylsilyloxybut-2-enamide
CID 169452273
(Z)-3-(methylamino)-N,3-diphenylprop-2-enamide
CID 25157764
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(Z)-N-phenylbut-2-enamide
CID 59909226
4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693
4,4,5,5-tetramethyl-N-phenyl-1,3,2-dioxaborolan-2-amine
CID 57446162
(E)-3-anilinobut-2-enoic acid
CID 89350388
N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline
CID 135053485
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
cobalt;N-phenylacetamide
CID 158689050

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide?
The IUPAC name of N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide (CID 122230898) is N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide.
What is the SMILES notation for N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide?
The canonical SMILES for N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide is CC1(C)OB(C(=CC(=O)Nc2ccccc2)B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide?
The InChIKey is YXZBVAXGZVVOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31B2NO5/c1-18(2)19(3,4)27-22(26-18)16(23-28-20(5,6)21(7,8)29-23)14-17(25)24-15-12-10-9-11-13-15/h9-14H,1-8H3,(H,24,25).
What are the key properties of N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide?
N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide has a molecular weight of 399.11 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide is sourced from PubChem (CID 122230898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).