2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide

C22H26BrClN2O3 — CID 133174517

IUPAC2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H26BrClN2O3/c1-4-15(2)25-22(28)16(3)26(13-17-5-7-18(23)8-6-17)21(27)14-29-20-11-9-19(24)10-12-20/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)
InChIKeyLPCOLDXFOXSJEZ-UHFFFAOYSA-N
MW481.82 g/mol
LogP4.81
Rot. Bonds9

About 2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide

2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide (PubChem CID 133174517) has the molecular formula C22H26BrClN2O3 and a molecular weight of 481.82 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide
PubChem CID133174517
Molecular FormulaC22H26BrClN2O3
Molecular Weight481.82 g/mol
Exact Mass480.08
IUPAC Name2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H26BrClN2O3/c1-4-15(2)25-22(28)16(3)26(13-17-5-7-18(23)8-6-17)21(27)14-29-20-11-9-19(24)10-12-20/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)
InChIKeyLPCOLDXFOXSJEZ-UHFFFAOYSA-N
XLogP4.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.82
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100563964
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100704621
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 100564610
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
CID 100558794
(2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100515665
2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide
CID 133258461
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564040
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226627
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564487
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100564494
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100564508
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]propanamide
CID 100563532

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide (CID 133174517) is 2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is LPCOLDXFOXSJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN2O3/c1-4-15(2)25-22(28)16(3)26(13-17-5-7-18(23)8-6-17)21(27)14-29-20-11-9-19(24)10-12-20/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide?
2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 481.82 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 133174517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).