4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C36H42BBrN4O4 — CID 158190314

IUPAC4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.CCCc1ccnc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C21H27BN2O3.C15H15BrN2O/c1-6-7-15-12-13-23-18(14-15)24-19(25)16-8-10-17(11-9-16)22-26-20(2,3)21(4,5)27-22;1-2-3-11-8-9-17-14(10-11)18-15(19)12-4-6-13(16)7-5-12/h8-14H,6-7H2,1-5H3,(H,23,24,25);4-10H,2-3H2,1H3,(H,17,18,19)
InChIKeyFZRBSSDXPKVNCQ-UHFFFAOYSA-N
MW685.47 g/mol
LogP7.63
Rot. Bonds9

About 4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 158190314) has the molecular formula C36H42BBrN4O4 and a molecular weight of 685.47 g/mol. Its IUPAC name is 4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID158190314
Molecular FormulaC36H42BBrN4O4
Molecular Weight685.47 g/mol
Exact Mass684.25
IUPAC Name4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.CCCc1ccnc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C21H27BN2O3.C15H15BrN2O/c1-6-7-15-12-13-23-18(14-15)24-19(25)16-8-10-17(11-9-16)22-26-20(2,3)21(4,5)27-22;1-2-3-11-8-9-17-14(10-11)18-15(19)12-4-6-13(16)7-5-12/h8-14H,6-7H2,1-5H3,(H,23,24,25);4-10H,2-3H2,1H3,(H,17,18,19)
InChIKeyFZRBSSDXPKVNCQ-UHFFFAOYSA-N
XLogP7.63
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.47
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(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

N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71226750
N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 70351953
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71222764
N-(4-propyl-2-pyridinyl)prop-2-enamide
CID 176981976
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71226188
4-chloro-N-[4-(hydroxymethyl)-2-pyridinyl]benzamide
CID 82343541
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
N-(1-bicyclo[1.1.1]pentanyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166001366
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 163201371
3,5-dibromo-N-(4-methyl-2-pyridinyl)benzamide
CID 113349571

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 158190314) is 4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CCCc1ccnc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.CCCc1ccnc(NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is FZRBSSDXPKVNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BN2O3.C15H15BrN2O/c1-6-7-15-12-13-23-18(14-15)24-19(25)16-8-10-17(11-9-16)22-26-20(2,3)21(4,5)27-22;1-2-3-11-8-9-17-14(10-11)18-15(19)12-4-6-13(16)7-5-12/h8-14H,6-7H2,1-5H3,(H,23,24,25);4-10H,2-3H2,1H3,(H,17,18,19).
What are the key properties of 4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 685.47 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 158190314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).