methyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate

C18H23BrClNO4 — CID 108767593

IUPACmethyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)C(C)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C18H23BrClNO4/c1-11(25-16-8-7-13(20)9-15(16)19)17(22)21-10-12-5-3-4-6-14(12)18(23)24-2/h7-9,11-12,14H,3-6,10H2,1-2H3,(H,21,22)
InChIKeyYGQSAPOTPIUOMQ-UHFFFAOYSA-N
MW432.74 g/mol
LogP3.97
Rot. Bonds6

About methyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate

methyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 108767593) has the molecular formula C18H23BrClNO4 and a molecular weight of 432.74 g/mol. Its IUPAC name is methyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate
PubChem CID108767593
Molecular FormulaC18H23BrClNO4
Molecular Weight432.74 g/mol
Exact Mass431.05
IUPAC Namemethyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)C(C)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C18H23BrClNO4/c1-11(25-16-8-7-13(20)9-15(16)19)17(22)21-10-12-5-3-4-6-14(12)18(23)24-2/h7-9,11-12,14H,3-6,10H2,1-2H3,(H,21,22)
InChIKeyYGQSAPOTPIUOMQ-UHFFFAOYSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.74
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108755861
methyl 2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767599
N-benzyl-2-(2-bromo-4-chlorophenoxy)propanamide
CID 4981350
(2R)-2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropanamide
CID 40773106
2-(2-bromo-4-chlorophenoxy)-N-(3-hydroxypropyl)propanamide
CID 43417581
methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate
CID 60727143
2-(2-bromo-4-chlorophenoxy)-N-carbamoylpropanamide
CID 3901807
2-(2-bromo-4-chlorophenoxy)-N-(3-butoxypropyl)propanamide
CID 55542671
methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233
4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81065118
2-(2-bromo-4-chlorophenoxy)-N-[(3-methyloxetan-3-yl)methyl]propanamide
CID 78957043
2-(4-chloro-2-methylphenoxy)-N-(cyclopropylmethyl)propanamide
CID 86921283

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate (CID 108767593) is methyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1CNC(=O)C(C)Oc1ccc(Cl)cc1Br.
What is the InChIKey of methyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is YGQSAPOTPIUOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrClNO4/c1-11(25-16-8-7-13(20)9-15(16)19)17(22)21-10-12-5-3-4-6-14(12)18(23)24-2/h7-9,11-12,14H,3-6,10H2,1-2H3,(H,21,22).
What are the key properties of methyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate?
methyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 432.74 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 108767593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).