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

C30H35BrN2O3 — CID 132627094

IUPAC2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C30H35BrN2O3/c1-5-32-30(35)27(17-23-11-7-6-8-12-23)33(19-24-13-9-10-22(4)16-24)29(34)20-36-28-15-14-25(21(2)3)18-26(28)31/h6-16,18,21,27H,5,17,19-20H2,1-4H3,(H,32,35)
InChIKeyKSMCYKKXJOQTBK-UHFFFAOYSA-N
MW551.53 g/mol
LogP6.04
Rot. Bonds11

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

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132627094) has the molecular formula C30H35BrN2O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132627094
Molecular FormulaC30H35BrN2O3
Molecular Weight551.53 g/mol
Exact Mass550.18
IUPAC Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C30H35BrN2O3/c1-5-32-30(35)27(17-23-11-7-6-8-12-23)33(19-24-13-9-10-22(4)16-24)29(34)20-36-28-15-14-25(21(2)3)18-26(28)31/h6-16,18,21,27H,5,17,19-20H2,1-4H3,(H,32,35)
InChIKeyKSMCYKKXJOQTBK-UHFFFAOYSA-N
XLogP6.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 56.04
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-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100596361
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132624726
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176479
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132636718
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680313
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132943910
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100689118
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132624727
2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226978
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100589820
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227973
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100596348

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132627094) is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is KSMCYKKXJOQTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN2O3/c1-5-32-30(35)27(17-23-11-7-6-8-12-23)33(19-24-13-9-10-22(4)16-24)29(34)20-36-28-15-14-25(21(2)3)18-26(28)31/h6-16,18,21,27H,5,17,19-20H2,1-4H3,(H,32,35).
What are the key properties of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 551.53 g/mol, XLogP of 6.04, 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-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132627094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).