N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C23H29BN2O4 — CID 67061305

IUPACN-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2cccc(C(=O)Nc3cccc(N4CCOCC4)c3)c2)OC1(C)C
InChIInChI=1S/C23H29BN2O4/c1-22(2)23(3,4)30-24(29-22)18-8-5-7-17(15-18)21(27)25-19-9-6-10-20(16-19)26-11-13-28-14-12-26/h5-10,15-16H,11-14H2,1-4H3,(H,25,27)
InChIKeyPWOGQCIOIPHKQN-UHFFFAOYSA-N
MW408.31 g/mol
LogP3.07
Rot. Bonds4

About N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 67061305) has the molecular formula C23H29BN2O4 and a molecular weight of 408.31 g/mol. Its IUPAC name is N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID67061305
Molecular FormulaC23H29BN2O4
Molecular Weight408.31 g/mol
Exact Mass408.22
IUPAC NameN-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2cccc(C(=O)Nc3cccc(N4CCOCC4)c3)c2)OC1(C)C
InChIInChI=1S/C23H29BN2O4/c1-22(2)23(3,4)30-24(29-22)18-8-5-7-17(15-18)21(27)25-19-9-6-10-20(16-19)26-11-13-28-14-12-26/h5-10,15-16H,11-14H2,1-4H3,(H,25,27)
InChIKeyPWOGQCIOIPHKQN-UHFFFAOYSA-N
XLogP3.07
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide 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

3-bromo-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362330
3-(carbamoylamino)-N-(3-morpholin-4-ylphenyl)benzamide
CID 86821869
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 139592753
4-N-(3-morpholin-4-ylphenyl)benzene-1,4-dicarboxamide
CID 86821841
4-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 142713208
3-bromo-5-fluoro-N-(3-morpholin-4-ylphenyl)benzamide
CID 110613015
4-bromo-3-(dimethylsulfamoyl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 55978304
3-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 795014
2,2-dimethyl-N-(3-morpholin-4-ylphenyl)propanamide
CID 47342308
2,3,4-trifluoro-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362363
4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 75416504
2-fluoro-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362329

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 67061305) is N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2cccc(C(=O)Nc3cccc(N4CCOCC4)c3)c2)OC1(C)C.
What is the InChIKey of N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is PWOGQCIOIPHKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN2O4/c1-22(2)23(3,4)30-24(29-22)18-8-5-7-17(15-18)21(27)25-19-9-6-10-20(16-19)26-11-13-28-14-12-26/h5-10,15-16H,11-14H2,1-4H3,(H,25,27).
What are the key properties of N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 408.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 67061305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).