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

C25H33ClN2O3 — CID 132715452

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C
InChIInChI=1S/C25H33ClN2O3/c1-5-7-15-27-25(30)22(6-2)28(16-20-12-8-9-13-21(20)26)24(29)17-31-23-14-10-11-18(3)19(23)4/h8-14,22H,5-7,15-17H2,1-4H3,(H,27,30)
InChIKeyFQWOBYSGBKPEQN-UHFFFAOYSA-N
MW445.00 g/mol
LogP5.06
Rot. Bonds11

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

N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide (PubChem CID 132715452) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
PubChem CID132715452
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C
InChIInChI=1S/C25H33ClN2O3/c1-5-7-15-27-25(30)22(6-2)28(16-20-12-8-9-13-21(20)26)24(29)17-31-23-14-10-11-18(3)19(23)4/h8-14,22H,5-7,15-17H2,1-4H3,(H,27,30)
InChIKeyFQWOBYSGBKPEQN-UHFFFAOYSA-N
XLogP5.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 55.06
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-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
CID 132715402
(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549725
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]butanamide
CID 132715453
N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132711777
2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132616572
N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide
CID 132709956
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 132711781
2-[(2-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-propylbutanamide
CID 132669737
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 132721153
2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132657425
2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132724771
N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]butanamide
CID 132724100

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide (CID 132715452) is N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide?
The InChIKey is FQWOBYSGBKPEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O3/c1-5-7-15-27-25(30)22(6-2)28(16-20-12-8-9-13-21(20)26)24(29)17-31-23-14-10-11-18(3)19(23)4/h8-14,22H,5-7,15-17H2,1-4H3,(H,27,30).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide has a molecular weight of 445.00 g/mol, XLogP of 5.06, 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-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 132715452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).