2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C34H41BrN2O3 — CID 133176479

IUPAC2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2Br)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C34H41BrN2O3/c1-24(2)28-17-18-32(30(35)21-28)40-23-33(38)37(22-27-14-10-11-25(3)19-27)31(20-26-12-6-4-7-13-26)34(39)36-29-15-8-5-9-16-29/h4,6-7,10-14,17-19,21,24,29,31H,5,8-9,15-16,20,22-23H2,1-3H3,(H,36,39)
InChIKeyUAIWGNYEQHTEDK-UHFFFAOYSA-N
MW605.62 g/mol
LogP7.35
Rot. Bonds11

About 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133176479) has the molecular formula C34H41BrN2O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133176479
Molecular FormulaC34H41BrN2O3
Molecular Weight605.62 g/mol
Exact Mass604.23
IUPAC Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2Br)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C34H41BrN2O3/c1-24(2)28-17-18-32(30(35)21-28)40-23-33(38)37(22-27-14-10-11-25(3)19-27)31(20-26-12-6-4-7-13-26)34(39)36-29-15-8-5-9-16-29/h4,6-7,10-14,17-19,21,24,29,31H,5,8-9,15-16,20,22-23H2,1-3H3,(H,36,39)
InChIKeyUAIWGNYEQHTEDK-UHFFFAOYSA-N
XLogP7.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100654393
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132624726
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100619693
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100619711
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100604374
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132627094
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100541724
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100584496
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100596361
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100585719
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100646860
(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100581094

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133176479) is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2Br)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is UAIWGNYEQHTEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41BrN2O3/c1-24(2)28-17-18-32(30(35)21-28)40-23-33(38)37(22-27-14-10-11-25(3)19-27)31(20-26-12-6-4-7-13-26)34(39)36-29-15-8-5-9-16-29/h4,6-7,10-14,17-19,21,24,29,31H,5,8-9,15-16,20,22-23H2,1-3H3,(H,36,39).
What are the key properties of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 605.62 g/mol, XLogP of 7.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133176479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).