2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide

C22H26BrFN2O2 — CID 56510541

IUPAC2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide
SMILESO=C(CN(CCO)Cc1cc(Br)ccc1F)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C22H26BrFN2O2/c23-19-7-8-20(24)17(13-19)14-26(11-12-27)15-21(28)25-16-22(9-4-10-22)18-5-2-1-3-6-18/h1-3,5-8,13,27H,4,9-12,14-16H2,(H,25,28)
InChIKeyPCPHFNSMZGJWQM-UHFFFAOYSA-N
MW449.36 g/mol
LogP3.62
Rot. Bonds9

About 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide

2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide (PubChem CID 56510541) has the molecular formula C22H26BrFN2O2 and a molecular weight of 449.36 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide
PubChem CID56510541
Molecular FormulaC22H26BrFN2O2
Molecular Weight449.36 g/mol
Exact Mass448.12
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide
SMILESO=C(CN(CCO)Cc1cc(Br)ccc1F)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C22H26BrFN2O2/c23-19-7-8-20(24)17(13-19)14-26(11-12-27)15-21(28)25-16-22(9-4-10-22)18-5-2-1-3-6-18/h1-3,5-8,13,27H,4,9-12,14-16H2,(H,25,28)
InChIKeyPCPHFNSMZGJWQM-UHFFFAOYSA-N
XLogP3.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
CID 119135294
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 56508597
N-methyl-2-[[2-oxo-2-[(1-phenylcyclopentyl)methylamino]ethyl]-propylamino]acetamide
CID 87034810
2-(4-bromo-2-fluorophenoxy)-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 46533074
3-amino-N-[(1-phenylcyclobutyl)methyl]propanamide
CID 110460227
N',N'-bis(2-hydroxyethyl)-N-[(1-phenylcyclopentyl)methyl]oxamide
CID 3749480
1-(3,4-difluorophenyl)-3-[(1-phenylcyclobutyl)methyl]urea
CID 113215039
2-(2-chloro-6-fluorophenyl)-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 18139443
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide
CID 56508986
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 46700398
N-(4-bromo-2-methylphenyl)-2-[(1-phenylcyclobutyl)methylcarbamoylamino]acetamide
CID 52550986
2-[(2-chlorophenyl)methyl-ethylamino]-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 55852266

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide (CID 56510541) is 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide is O=C(CN(CCO)Cc1cc(Br)ccc1F)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The InChIKey is PCPHFNSMZGJWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFN2O2/c23-19-7-8-20(24)17(13-19)14-26(11-12-27)15-21(28)25-16-22(9-4-10-22)18-5-2-1-3-6-18/h1-3,5-8,13,27H,4,9-12,14-16H2,(H,25,28).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide?
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide has a molecular weight of 449.36 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide is sourced from PubChem (CID 56510541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).