2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

C27H35BrN2O4 — CID 132623828

IUPAC2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2cccc(OC)c2)C(C)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C27H35BrN2O4/c1-4-20-13-14-25(24(28)16-20)34-18-26(31)30(17-21-9-8-12-23(15-21)33-3)19(2)27(32)29-22-10-6-5-7-11-22/h8-9,12-16,19,22H,4-7,10-11,17-18H2,1-3H3,(H,29,32)
InChIKeyBFUCMNFVWURMNZ-UHFFFAOYSA-N
MW531.49 g/mol
LogP5.27
Rot. Bonds10

About 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132623828) has the molecular formula C27H35BrN2O4 and a molecular weight of 531.49 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132623828
Molecular FormulaC27H35BrN2O4
Molecular Weight531.49 g/mol
Exact Mass530.18
IUPAC Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2cccc(OC)c2)C(C)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C27H35BrN2O4/c1-4-20-13-14-25(24(28)16-20)34-18-26(31)30(17-21-9-8-12-23(15-21)33-3)19(2)27(32)29-22-10-6-5-7-11-22/h8-9,12-16,19,22H,4-7,10-11,17-18H2,1-3H3,(H,29,32)
InChIKeyBFUCMNFVWURMNZ-UHFFFAOYSA-N
XLogP5.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100563748
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133175167
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133199031
2-[benzyl-[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 132617746
(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100507047
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100592502
2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132612233
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]propanamide
CID 132610225
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174691
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-propanoylamino]propanamide
CID 100511579
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520367
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520359

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132623828) is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is CCc1ccc(OCC(=O)N(Cc2cccc(OC)c2)C(C)C(=O)NC2CCCCC2)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is BFUCMNFVWURMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrN2O4/c1-4-20-13-14-25(24(28)16-20)34-18-26(31)30(17-21-9-8-12-23(15-21)33-3)19(2)27(32)29-22-10-6-5-7-11-22/h8-9,12-16,19,22H,4-7,10-11,17-18H2,1-3H3,(H,29,32).
What are the key properties of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 531.49 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132623828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).