N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

C25H33FN2O2 — CID 132707567

IUPACN-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C25H33FN2O2/c1-5-7-12-27-25(30)23(6-2)28(17-20-8-10-22(26)11-9-20)24(29)16-21-14-18(3)13-19(4)15-21/h8-11,13-15,23H,5-7,12,16-17H2,1-4H3,(H,27,30)
InChIKeyWKJKLCIPOJLNOM-UHFFFAOYSA-N
MW412.55 g/mol
LogP4.71
Rot. Bonds10

About N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 132707567) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID132707567
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC NameN-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C25H33FN2O2/c1-5-7-12-27-25(30)23(6-2)28(17-20-8-10-22(26)11-9-20)24(29)16-21-14-18(3)13-19(4)15-21/h8-11,13-15,23H,5-7,12,16-17H2,1-4H3,(H,27,30)
InChIKeyWKJKLCIPOJLNOM-UHFFFAOYSA-N
XLogP4.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132711000
2-[[2-(4-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132657951
N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 132707947
N-butyl-2-[[2-(2-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132708870
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]butanamide
CID 132655627
(2R)-2-[[2-(4-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556680
N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]propanamide
CID 132703411
N-butyl-2-[[2-(2-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132705259
N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]propanamide
CID 132708127
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide
CID 133257632
N-butyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132945035
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581429

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (CID 132707567) is N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is WKJKLCIPOJLNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-5-7-12-27-25(30)23(6-2)28(17-20-8-10-22(26)11-9-20)24(29)16-21-14-18(3)13-19(4)15-21/h8-11,13-15,23H,5-7,12,16-17H2,1-4H3,(H,27,30).
What are the key properties of N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 412.55 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132707567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).