2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide

C21H23Br2ClN2O3 — CID 133194720

IUPAC2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C21H23Br2ClN2O3/c1-13(2)25-21(28)14(3)26(11-15-5-4-6-16(22)9-15)20(27)12-29-19-8-7-17(23)10-18(19)24/h4-10,13-14H,11-12H2,1-3H3,(H,25,28)
InChIKeyWNIDMLLCBVZGEE-UHFFFAOYSA-N
MW546.69 g/mol
LogP5.19
Rot. Bonds8

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

2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133194720) has the molecular formula C21H23Br2ClN2O3 and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID133194720
Molecular FormulaC21H23Br2ClN2O3
Molecular Weight546.69 g/mol
Exact Mass543.98
IUPAC Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C21H23Br2ClN2O3/c1-13(2)25-21(28)14(3)26(11-15-5-4-6-16(22)9-15)20(27)12-29-19-8-7-17(23)10-18(19)24/h4-10,13-14H,11-12H2,1-3H3,(H,25,28)
InChIKeyWNIDMLLCBVZGEE-UHFFFAOYSA-N
XLogP5.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194635
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132677690
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194707
2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194783
(2R)-2-[benzyl-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-methylpropanamide
CID 100566219
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132728784
2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133200600
2-[(3-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194782
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132943255
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194715
(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-[(2R)-butan-2-yl]propanamide
CID 100564487

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 133194720) is 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is WNIDMLLCBVZGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2ClN2O3/c1-13(2)25-21(28)14(3)26(11-15-5-4-6-16(22)9-15)20(27)12-29-19-8-7-17(23)10-18(19)24/h4-10,13-14H,11-12H2,1-3H3,(H,25,28).
What are the key properties of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 546.69 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133194720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).