N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide

C26H35FN2O3 — CID 132714719

IUPACN-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C26H35FN2O3/c1-4-6-17-28-26(31)24(5-2)29(19-21-11-13-22(27)14-12-21)25(30)8-7-18-32-23-15-9-20(3)10-16-23/h9-16,24H,4-8,17-19H2,1-3H3,(H,28,31)
InChIKeyOKNBPAOUSKBYHA-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.02
Rot. Bonds13

About N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide

N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide (PubChem CID 132714719) has the molecular formula C26H35FN2O3 and a molecular weight of 442.58 g/mol. Its IUPAC name is N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
PubChem CID132714719
Molecular FormulaC26H35FN2O3
Molecular Weight442.58 g/mol
Exact Mass442.26
IUPAC NameN-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C26H35FN2O3/c1-4-6-17-28-26(31)24(5-2)29(19-21-11-13-22(27)14-12-21)25(30)8-7-18-32-23-15-9-20(3)10-16-23/h9-16,24H,4-8,17-19H2,1-3H3,(H,28,31)
InChIKeyOKNBPAOUSKBYHA-UHFFFAOYSA-N
XLogP5.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.02
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-[(4-fluorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 132719166
(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561486
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581522
(2S)-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561539
(2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561518
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132711000
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 100603764
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 133231457
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100713138
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100649276
N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 132707947
N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132719336

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide (CID 132714719) is N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
The InChIKey is OKNBPAOUSKBYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O3/c1-4-6-17-28-26(31)24(5-2)29(19-21-11-13-22(27)14-12-21)25(30)8-7-18-32-23-15-9-20(3)10-16-23/h9-16,24H,4-8,17-19H2,1-3H3,(H,28,31).
What are the key properties of N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide has a molecular weight of 442.58 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide is sourced from PubChem (CID 132714719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).