[4-(3-hexylanilino)-4-oxobutyl]phosphonic acid

C16H26NO4P — CID 130432103

IUPAC[4-(3-hexylanilino)-4-oxobutyl]phosphonic acid
SMILESCCCCCCc1cccc(NC(=O)CCCP(=O)(O)O)c1
InChIInChI=1S/C16H26NO4P/c1-2-3-4-5-8-14-9-6-10-15(13-14)17-16(18)11-7-12-22(19,20)21/h6,9-10,13H,2-5,7-8,11-12H2,1H3,(H,17,18)(H2,19,20,21)
InChIKeyFCNBHVQOZBQNCE-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.71
Rot. Bonds10

About [4-(3-hexylanilino)-4-oxobutyl]phosphonic acid

[4-(3-hexylanilino)-4-oxobutyl]phosphonic acid (PubChem CID 130432103) has the molecular formula C16H26NO4P and a molecular weight of 327.36 g/mol. Its IUPAC name is [4-(3-hexylanilino)-4-oxobutyl]phosphonic acid.

Molecular Properties

Compound Name[4-(3-hexylanilino)-4-oxobutyl]phosphonic acid
PubChem CID130432103
Molecular FormulaC16H26NO4P
Molecular Weight327.36 g/mol
Exact Mass327.16
IUPAC Name[4-(3-hexylanilino)-4-oxobutyl]phosphonic acid
SMILESCCCCCCc1cccc(NC(=O)CCCP(=O)(O)O)c1
InChIInChI=1S/C16H26NO4P/c1-2-3-4-5-8-14-9-6-10-15(13-14)17-16(18)11-7-12-22(19,20)21/h6,9-10,13H,2-5,7-8,11-12H2,1H3,(H,17,18)(H2,19,20,21)
InChIKeyFCNBHVQOZBQNCE-UHFFFAOYSA-N
XLogP3.71
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(3-pentylphenyl)propanamide
CID 46837314
N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
[(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid
CID 11545181
N-(3-ethylphenyl)decanamide
CID 4053743
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
N-[3-(chloromethyl)phenyl]hexanamide
CID 114293212
4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
CID 139954348
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954936
N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]hexanamide
CID 54795554
3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139955149
N-(3-hydroxyphenyl)nonadecanamide
CID 19039287

Frequently Asked Questions

What is the IUPAC name of [4-(3-hexylanilino)-4-oxobutyl]phosphonic acid?
The IUPAC name of [4-(3-hexylanilino)-4-oxobutyl]phosphonic acid (CID 130432103) is [4-(3-hexylanilino)-4-oxobutyl]phosphonic acid.
What is the SMILES notation for [4-(3-hexylanilino)-4-oxobutyl]phosphonic acid?
The canonical SMILES for [4-(3-hexylanilino)-4-oxobutyl]phosphonic acid is CCCCCCc1cccc(NC(=O)CCCP(=O)(O)O)c1.
What is the InChIKey of [4-(3-hexylanilino)-4-oxobutyl]phosphonic acid?
The InChIKey is FCNBHVQOZBQNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO4P/c1-2-3-4-5-8-14-9-6-10-15(13-14)17-16(18)11-7-12-22(19,20)21/h6,9-10,13H,2-5,7-8,11-12H2,1H3,(H,17,18)(H2,19,20,21).
What are the key properties of [4-(3-hexylanilino)-4-oxobutyl]phosphonic acid?
[4-(3-hexylanilino)-4-oxobutyl]phosphonic acid has a molecular weight of 327.36 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hexylanilino)-4-oxobutyl]phosphonic acid is sourced from PubChem (CID 130432103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).