2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride

C20H32BrClN2O2 — CID 17053952

IUPAC2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
SMILESCC(C)(C)NC(=O)COc1ccc(Br)cc1CNC1CCCCCC1.Cl
InChIInChI=1S/C20H31BrN2O2.ClH/c1-20(2,3)23-19(24)14-25-18-11-10-16(21)12-15(18)13-22-17-8-6-4-5-7-9-17;/h10-12,17,22H,4-9,13-14H2,1-3H3,(H,23,24);1H
InChIKeyYKLVCHQKBDNQNY-UHFFFAOYSA-N
MW447.85 g/mol
LogP4.98
Rot. Bonds6

About 2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride

2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride (PubChem CID 17053952) has the molecular formula C20H32BrClN2O2 and a molecular weight of 447.85 g/mol. Its IUPAC name is 2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
PubChem CID17053952
Molecular FormulaC20H32BrClN2O2
Molecular Weight447.85 g/mol
Exact Mass446.13
IUPAC Name2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
SMILESCC(C)(C)NC(=O)COc1ccc(Br)cc1CNC1CCCCCC1.Cl
InChIInChI=1S/C20H31BrN2O2.ClH/c1-20(2,3)23-19(24)14-25-18-11-10-16(21)12-15(18)13-22-17-8-6-4-5-7-9-17;/h10-12,17,22H,4-9,13-14H2,1-3H3,(H,23,24);1H
InChIKeyYKLVCHQKBDNQNY-UHFFFAOYSA-N
XLogP4.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[2-[(cyclopentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053186
N-tert-butyl-2-[2-[(cyclopropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053262
2-[4-bromo-2-[(cyclopentylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 979929
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
CID 17053956
2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053907
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
2-(4-bromo-2-ethylphenoxy)-N-cyclododecylacetamide
CID 19201445
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053957
2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide
CID 17053851
2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 17053945
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602
N-tert-butyl-2-[1-[(cyclooctylamino)methyl]naphthalen-2-yl]oxyacetamide
CID 17053729

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride?
The IUPAC name of 2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride (CID 17053952) is 2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride.
What is the SMILES notation for 2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride?
The canonical SMILES for 2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride is CC(C)(C)NC(=O)COc1ccc(Br)cc1CNC1CCCCCC1.Cl.
What is the InChIKey of 2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride?
The InChIKey is YKLVCHQKBDNQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O2.ClH/c1-20(2,3)23-19(24)14-25-18-11-10-16(21)12-15(18)13-22-17-8-6-4-5-7-9-17;/h10-12,17,22H,4-9,13-14H2,1-3H3,(H,23,24);1H.
What are the key properties of 2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride?
2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride has a molecular weight of 447.85 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride is sourced from PubChem (CID 17053952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).