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

C21H24Br2N2O3 — CID 133194707

IUPAC2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C21H24Br2N2O3/c1-14(2)24-21(27)15(3)25(12-16-5-4-6-18(23)11-16)20(26)13-28-19-9-7-17(22)8-10-19/h4-11,14-15H,12-13H2,1-3H3,(H,24,27)
InChIKeyRTJXZXJZDQQFON-UHFFFAOYSA-N
MW512.24 g/mol
LogP4.53
Rot. Bonds8

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

2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133194707) has the molecular formula C21H24Br2N2O3 and a molecular weight of 512.24 g/mol. Its IUPAC name is 2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID133194707
Molecular FormulaC21H24Br2N2O3
Molecular Weight512.24 g/mol
Exact Mass510.02
IUPAC Name2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C21H24Br2N2O3/c1-14(2)24-21(27)15(3)25(12-16-5-4-6-18(23)11-16)20(26)13-28-19-9-7-17(22)8-10-19/h4-11,14-15H,12-13H2,1-3H3,(H,24,27)
InChIKeyRTJXZXJZDQQFON-UHFFFAOYSA-N
XLogP4.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.24
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194755
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100660142
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100660155
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100714271
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132620937
2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133200600
2-[(3-bromophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226357
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194720
2-[(3-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132612461
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 132623804
(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 100644017
(2S)-2-[(3-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100642684

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 133194707) is 2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is RTJXZXJZDQQFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2N2O3/c1-14(2)24-21(27)15(3)25(12-16-5-4-6-18(23)11-16)20(26)13-28-19-9-7-17(22)8-10-19/h4-11,14-15H,12-13H2,1-3H3,(H,24,27).
What are the key properties of 2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 512.24 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133194707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).