2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide

C23H28BrClN2O4 — CID 132728784

IUPAC2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C23H28BrClN2O4/c1-5-15(2)26-23(29)16(3)27(13-17-7-6-8-19(11-17)30-4)22(28)14-31-21-10-9-18(24)12-20(21)25/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)
InChIKeyLVVVEBKNFXPFMK-UHFFFAOYSA-N
MW511.84 g/mol
LogP4.82
Rot. Bonds10

About 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide

2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132728784) has the molecular formula C23H28BrClN2O4 and a molecular weight of 511.84 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
PubChem CID132728784
Molecular FormulaC23H28BrClN2O4
Molecular Weight511.84 g/mol
Exact Mass510.09
IUPAC Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C23H28BrClN2O4/c1-5-15(2)26-23(29)16(3)27(13-17-7-6-8-19(11-17)30-4)22(28)14-31-21-10-9-18(24)12-20(21)25/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)
InChIKeyLVVVEBKNFXPFMK-UHFFFAOYSA-N
XLogP4.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.84
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide with MolForge

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Related Compounds

(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100606069
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132943255
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564487
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100564508
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100564494
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194720
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100606258
N-butan-2-yl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132725320
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100599959
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 100606684
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 132714166
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100714343

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 132728784) is 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is LVVVEBKNFXPFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN2O4/c1-5-15(2)26-23(29)16(3)27(13-17-7-6-8-19(11-17)30-4)22(28)14-31-21-10-9-18(24)12-20(21)25/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29).
What are the key properties of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide?
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 511.84 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132728784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).