2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide

C23H28BrClN2O4 — CID 132681802

IUPAC2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C23H28BrClN2O4/c1-4-12-26-23(29)20(5-2)27(14-16-6-9-18(30-3)10-7-16)22(28)15-31-21-11-8-17(24)13-19(21)25/h6-11,13,20H,4-5,12,14-15H2,1-3H3,(H,26,29)
InChIKeyVLJPDZYLEUQCOI-UHFFFAOYSA-N
MW511.84 g/mol
LogP4.82
Rot. Bonds11

About 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide

2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132681802) 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]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132681802
Molecular FormulaC23H28BrClN2O4
Molecular Weight511.84 g/mol
Exact Mass510.09
IUPAC Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C23H28BrClN2O4/c1-4-12-26-23(29)20(5-2)27(14-16-6-9-18(30-3)10-7-16)22(28)15-31-21-11-8-17(24)13-19(21)25/h6-11,13,20H,4-5,12,14-15H2,1-3H3,(H,26,29)
InChIKeyVLJPDZYLEUQCOI-UHFFFAOYSA-N
XLogP4.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

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

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Related Compounds

(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621920
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729205
(2S)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100612422
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100622513
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100705292
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132730780
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132679381
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621998
N-tert-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132616960
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625653
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621977
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100713958

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 132681802) is 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is VLJPDZYLEUQCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN2O4/c1-4-12-26-23(29)20(5-2)27(14-16-6-9-18(30-3)10-7-16)22(28)15-31-21-11-8-17(24)13-19(21)25/h6-11,13,20H,4-5,12,14-15H2,1-3H3,(H,26,29).
What are the key properties of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 511.84 g/mol, XLogP of 4.82, 11 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]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132681802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).