N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide

C25H32Cl2N2O3 — CID 132724844

IUPACN-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C25H32Cl2N2O3/c1-5-7-12-28-25(31)22(6-2)29(15-19-8-10-20(26)11-9-19)23(30)16-32-21-13-17(3)24(27)18(4)14-21/h8-11,13-14,22H,5-7,12,15-16H2,1-4H3,(H,28,31)
InChIKeyKFJLCPCEYBWEJB-UHFFFAOYSA-N
MW479.45 g/mol
LogP5.71
Rot. Bonds11

About N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide

N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide (PubChem CID 132724844) has the molecular formula C25H32Cl2N2O3 and a molecular weight of 479.45 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
PubChem CID132724844
Molecular FormulaC25H32Cl2N2O3
Molecular Weight479.45 g/mol
Exact Mass478.18
IUPAC NameN-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C25H32Cl2N2O3/c1-5-7-12-28-25(31)22(6-2)29(15-19-8-10-20(26)11-9-19)23(30)16-32-21-13-17(3)24(27)18(4)14-21/h8-11,13-14,22H,5-7,12,15-16H2,1-4H3,(H,28,31)
InChIKeyKFJLCPCEYBWEJB-UHFFFAOYSA-N
XLogP5.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 132721129
(2R)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100639220
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676609
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561949
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100705154
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100705140
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 132711781
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132669206
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 132719344
(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100541439
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-ethylbutanamide
CID 132665359
N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide
CID 132711782

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide (CID 132724844) is N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide?
The InChIKey is KFJLCPCEYBWEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O3/c1-5-7-12-28-25(31)22(6-2)29(15-19-8-10-20(26)11-9-19)23(30)16-32-21-13-17(3)24(27)18(4)14-21/h8-11,13-14,22H,5-7,12,15-16H2,1-4H3,(H,28,31).
What are the key properties of N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide?
N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide has a molecular weight of 479.45 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132724844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).