2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide

C24H27BrCl2N2O3 — CID 132625658

IUPAC2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C24H27BrCl2N2O3/c1-2-22(24(31)28-19-5-3-4-6-19)29(14-16-7-10-18(26)13-21(16)27)23(30)15-32-20-11-8-17(25)9-12-20/h7-13,19,22H,2-6,14-15H2,1H3,(H,28,31)
InChIKeyPFJKHLLLESYXGS-UHFFFAOYSA-N
MW542.30 g/mol
LogP6.00
Rot. Bonds9

About 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide

2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132625658) has the molecular formula C24H27BrCl2N2O3 and a molecular weight of 542.30 g/mol. Its IUPAC name is 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132625658
Molecular FormulaC24H27BrCl2N2O3
Molecular Weight542.30 g/mol
Exact Mass540.06
IUPAC Name2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C24H27BrCl2N2O3/c1-2-22(24(31)28-19-5-3-4-6-19)29(14-16-7-10-18(26)13-21(16)27)23(30)15-32-20-11-8-17(25)9-12-20/h7-13,19,22H,2-6,14-15H2,1H3,(H,28,31)
InChIKeyPFJKHLLLESYXGS-UHFFFAOYSA-N
XLogP6.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.30
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
CID 100575078
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]butanamide
CID 132618758
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100569380
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]butanamide
CID 100574201
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100575567
2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132620889
2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132733654
2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625179
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100573855
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100533637
2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132619549
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide
CID 100569490

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132625658) is 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is PFJKHLLLESYXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrCl2N2O3/c1-2-22(24(31)28-19-5-3-4-6-19)29(14-16-7-10-18(26)13-21(16)27)23(30)15-32-20-11-8-17(25)9-12-20/h7-13,19,22H,2-6,14-15H2,1H3,(H,28,31).
What are the key properties of 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 542.30 g/mol, XLogP of 6.00, 9 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]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132625658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).