3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide

C21H22BrN3O2 — CID 19323719

IUPAC3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
SMILESCc1ccn(CCCNC(=O)c2cccc(COc3ccccc3Br)c2)n1
InChIInChI=1S/C21H22BrN3O2/c1-16-10-13-25(24-16)12-5-11-23-21(26)18-7-4-6-17(14-18)15-27-20-9-3-2-8-19(20)22/h2-4,6-10,13-14H,5,11-12,15H2,1H3,(H,23,26)
InChIKeyBKDWNOUOUYUVHZ-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.35
Rot. Bonds8

About 3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide

3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide (PubChem CID 19323719) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
PubChem CID19323719
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
SMILESCc1ccn(CCCNC(=O)c2cccc(COc3ccccc3Br)c2)n1
InChIInChI=1S/C21H22BrN3O2/c1-16-10-13-25(24-16)12-5-11-23-21(26)18-7-4-6-17(14-18)15-27-20-9-3-2-8-19(20)22/h2-4,6-10,13-14H,5,11-12,15H2,1H3,(H,23,26)
InChIKeyBKDWNOUOUYUVHZ-UHFFFAOYSA-N
XLogP4.35
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323819
3-[(2,4-dimethylphenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323834
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323813
3-methoxy-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19297962
3,4-diethoxy-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19297941
3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292346
3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290622
N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide
CID 19330280
3-[(4-bromophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332260
N-[3-(4-bromopyrazol-1-yl)propyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19297491
4-[(4-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323842
3-(methoxymethyl)-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393677

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide?
The IUPAC name of 3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide (CID 19323719) is 3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide.
What is the SMILES notation for 3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide?
The canonical SMILES for 3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide is Cc1ccn(CCCNC(=O)c2cccc(COc3ccccc3Br)c2)n1.
What is the InChIKey of 3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide?
The InChIKey is BKDWNOUOUYUVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-16-10-13-25(24-16)12-5-11-23-21(26)18-7-4-6-17(14-18)15-27-20-9-3-2-8-19(20)22/h2-4,6-10,13-14H,5,11-12,15H2,1H3,(H,23,26).
What are the key properties of 3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide?
3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide has a molecular weight of 428.33 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide is sourced from PubChem (CID 19323719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).