2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide

C23H26BrCl3N2O3 — CID 132741874

IUPAC2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C23H26BrCl3N2O3/c1-4-14(3)28-23(31)20(5-2)29(12-15-6-7-17(26)11-19(15)27)22(30)13-32-21-9-8-16(25)10-18(21)24/h6-11,14,20H,4-5,12-13H2,1-3H3,(H,28,31)
InChIKeyXFICWFZJKDPNQH-UHFFFAOYSA-N
MW564.74 g/mol
LogP6.51
Rot. Bonds10

About 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132741874) has the molecular formula C23H26BrCl3N2O3 and a molecular weight of 564.74 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
PubChem CID132741874
Molecular FormulaC23H26BrCl3N2O3
Molecular Weight564.74 g/mol
Exact Mass562.02
IUPAC Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C23H26BrCl3N2O3/c1-4-14(3)28-23(31)20(5-2)29(12-15-6-7-17(26)11-19(15)27)22(30)13-32-21-9-8-16(25)10-18(21)24/h6-11,14,20H,4-5,12-13H2,1-3H3,(H,28,31)
InChIKeyXFICWFZJKDPNQH-UHFFFAOYSA-N
XLogP6.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide with MolForge

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Related Compounds

(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100722618
N-butan-2-yl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132731137
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100722916
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100704816
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]butanamide
CID 100725323
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100722436
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100722474
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259534
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259535
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]butanamide
CID 100716634
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100725144
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132721077

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide (CID 132741874) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
The InChIKey is XFICWFZJKDPNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrCl3N2O3/c1-4-14(3)28-23(31)20(5-2)29(12-15-6-7-17(26)11-19(15)27)22(30)13-32-21-9-8-16(25)10-18(21)24/h6-11,14,20H,4-5,12-13H2,1-3H3,(H,28,31).
What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 564.74 g/mol, XLogP of 6.51, 10 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-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132741874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).