N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide

C23H29BrN2O2 — CID 34955007

IUPACN-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide
SMILESCc1ccc([C@H](CNC(=O)COc2ccc(Br)cc2)N2CCCCCC2)cc1
InChIInChI=1S/C23H29BrN2O2/c1-18-6-8-19(9-7-18)22(26-14-4-2-3-5-15-26)16-25-23(27)17-28-21-12-10-20(24)11-13-21/h6-13,22H,2-5,14-17H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyYTWGLEMTSHYQNS-QFIPXVFZSA-N
MW445.40 g/mol
LogP4.87
Rot. Bonds7

About N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide

N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide (PubChem CID 34955007) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide.

Molecular Properties

Compound NameN-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide
PubChem CID34955007
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC NameN-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide
SMILESCc1ccc([C@H](CNC(=O)COc2ccc(Br)cc2)N2CCCCCC2)cc1
InChIInChI=1S/C23H29BrN2O2/c1-18-6-8-19(9-7-18)22(26-14-4-2-3-5-15-26)16-25-23(27)17-28-21-12-10-20(24)11-13-21/h6-13,22H,2-5,14-17H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyYTWGLEMTSHYQNS-QFIPXVFZSA-N
XLogP4.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenoxy)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]acetamide
CID 17013722
N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-phenoxyacetamide
CID 35126659
N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-2-phenoxyacetamide
CID 17012003
2-(4-bromophenoxy)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 8799067
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-phenoxyacetamide
CID 35181296
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(4-methylphenoxy)acetamide
CID 43956116
2-(3,4-dimethylphenoxy)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 43843061
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methylphenoxy)acetamide
CID 16931891
2-(4-bromophenoxy)-N-[(2R)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
CID 26834661
2-(4-bromophenoxy)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 43003277
2-(3,5-dimethylphenoxy)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 40776120
2-(3-methylphenoxy)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
CID 52985221

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide?
The IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide (CID 34955007) is N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide.
What is the SMILES notation for N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide?
The canonical SMILES for N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide is Cc1ccc([C@H](CNC(=O)COc2ccc(Br)cc2)N2CCCCCC2)cc1.
What is the InChIKey of N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide?
The InChIKey is YTWGLEMTSHYQNS-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29BrN2O2/c1-18-6-8-19(9-7-18)22(26-14-4-2-3-5-15-26)16-25-23(27)17-28-21-12-10-20(24)11-13-21/h6-13,22H,2-5,14-17H2,1H3,(H,25,27)/t22-/m0/s1.
What are the key properties of N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide?
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide has a molecular weight of 445.40 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(4-bromophenoxy)acetamide is sourced from PubChem (CID 34955007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).