3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide

C18H16BrClN2O2 — CID 91246387

IUPAC3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide
SMILESN#CCCCOc1ccccc1CNC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C18H16BrClN2O2/c19-15-11-13(7-8-16(15)20)18(23)22-12-14-5-1-2-6-17(14)24-10-4-3-9-21/h1-2,5-8,11H,3-4,10,12H2,(H,22,23)
InChIKeyUXALAVVCKBETIO-UHFFFAOYSA-N
MW407.70 g/mol
LogP4.72
Rot. Bonds7

About 3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide

3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide (PubChem CID 91246387) has the molecular formula C18H16BrClN2O2 and a molecular weight of 407.70 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide
PubChem CID91246387
Molecular FormulaC18H16BrClN2O2
Molecular Weight407.70 g/mol
Exact Mass406.01
IUPAC Name3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide
SMILESN#CCCCOc1ccccc1CNC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C18H16BrClN2O2/c19-15-11-13(7-8-16(15)20)18(23)22-12-14-5-1-2-6-17(14)24-10-4-3-9-21/h1-2,5-8,11H,3-4,10,12H2,(H,22,23)
InChIKeyUXALAVVCKBETIO-UHFFFAOYSA-N
XLogP4.72
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]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-[[2-[2-(2-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide
CID 20985367
3-bromo-4-chloro-N-[(3-fluoro-2-methoxyphenyl)methyl]benzamide
CID 90720348
3-amino-N-[(2-bromophenyl)methyl]-4-chlorobenzamide
CID 61401723
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 95970560
3,4-diethoxy-N-[(2-ethoxyphenyl)methyl]benzamide
CID 71822422
3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobenzamide
CID 107999117
3-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 110610259
4-bromo-N-[(2-chlorophenyl)methyl]-3-hydroxybenzamide
CID 103830389
4-bromo-3-hydroxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 103830352
3-bromo-4-chloro-N-(2-hydroxy-2-phenylethyl)benzamide
CID 103842939
4-bromo-3-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 81307450
2-cyano-N-[[2-(3-phenylpropoxy)phenyl]methyl]acetamide
CID 22683914

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide?
The IUPAC name of 3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide (CID 91246387) is 3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide?
The canonical SMILES for 3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide is N#CCCCOc1ccccc1CNC(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide?
The InChIKey is UXALAVVCKBETIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O2/c19-15-11-13(7-8-16(15)20)18(23)22-12-14-5-1-2-6-17(14)24-10-4-3-9-21/h1-2,5-8,11H,3-4,10,12H2,(H,22,23).
What are the key properties of 3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide?
3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide has a molecular weight of 407.70 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[[2-(3-cyanopropoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 91246387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).