2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

C29H31BrCl2N2O3 — CID 132636718

IUPAC2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C29H31BrCl2N2O3/c1-4-33-29(36)26(15-20-9-6-5-7-10-20)34(17-22-24(31)11-8-12-25(22)32)28(35)18-37-27-14-13-21(19(2)3)16-23(27)30/h5-14,16,19,26H,4,15,17-18H2,1-3H3,(H,33,36)
InChIKeyDCBSNKWNFAMHGE-UHFFFAOYSA-N
MW606.39 g/mol
LogP7.03
Rot. Bonds11

About 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132636718) has the molecular formula C29H31BrCl2N2O3 and a molecular weight of 606.39 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132636718
Molecular FormulaC29H31BrCl2N2O3
Molecular Weight606.39 g/mol
Exact Mass604.09
IUPAC Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C29H31BrCl2N2O3/c1-4-33-29(36)26(15-20-9-6-5-7-10-20)34(17-22-24(31)11-8-12-25(22)32)28(35)18-37-27-14-13-21(19(2)3)16-23(27)30/h5-14,16,19,26H,4,15,17-18H2,1-3H3,(H,33,36)
InChIKeyDCBSNKWNFAMHGE-UHFFFAOYSA-N
XLogP7.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.39
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154083
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100544031
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100541724
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132627094
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171440
2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621028
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132623708
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132629347
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147867
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132631728
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]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100740540

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132636718) is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is DCBSNKWNFAMHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrCl2N2O3/c1-4-33-29(36)26(15-20-9-6-5-7-10-20)34(17-22-24(31)11-8-12-25(22)32)28(35)18-37-27-14-13-21(19(2)3)16-23(27)30/h5-14,16,19,26H,4,15,17-18H2,1-3H3,(H,33,36).
What are the key properties of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 606.39 g/mol, XLogP of 7.03, 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]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132636718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).