2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C30H33BrN2O3 — CID 133175810

IUPAC2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C30H33BrN2O3/c31-25-16-18-27(19-17-25)36-22-29(34)33(21-24-12-6-2-7-13-24)28(20-23-10-4-1-5-11-23)30(35)32-26-14-8-3-9-15-26/h1-2,4-7,10-13,16-19,26,28H,3,8-9,14-15,20-22H2,(H,32,35)
InChIKeyMTRMNNYTQKXTSD-UHFFFAOYSA-N
MW549.51 g/mol
LogP5.92
Rot. Bonds10

About 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133175810) has the molecular formula C30H33BrN2O3 and a molecular weight of 549.51 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133175810
Molecular FormulaC30H33BrN2O3
Molecular Weight549.51 g/mol
Exact Mass548.17
IUPAC Name2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C30H33BrN2O3/c31-25-16-18-27(19-17-25)36-22-29(34)33(21-24-12-6-2-7-13-24)28(20-23-10-4-1-5-11-23)30(35)32-26-14-8-3-9-15-26/h1-2,4-7,10-13,16-19,26,28H,3,8-9,14-15,20-22H2,(H,32,35)
InChIKeyMTRMNNYTQKXTSD-UHFFFAOYSA-N
XLogP5.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253444
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633054
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507174
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536670
(2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574876
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504153
(2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100527999
2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175724
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518660
(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574328
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523641
N-cyclohexyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176572

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133175810) is 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1.
What is the InChIKey of 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is MTRMNNYTQKXTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O3/c31-25-16-18-27(19-17-25)36-22-29(34)33(21-24-12-6-2-7-13-24)28(20-23-10-4-1-5-11-23)30(35)32-26-14-8-3-9-15-26/h1-2,4-7,10-13,16-19,26,28H,3,8-9,14-15,20-22H2,(H,32,35).
What are the key properties of 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 549.51 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133175810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).