2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid

C18H27NO4 — CID 67636991

IUPAC2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid
SMILESCCCCCNC(=O)C(C)c1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C18H27NO4/c1-5-6-7-12-19-16(20)13(2)14-8-10-15(11-9-14)23-18(3,4)17(21)22/h8-11,13H,5-7,12H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyWSPMIAFEEYEKTJ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.34
Rot. Bonds9

About 2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid

2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid (PubChem CID 67636991) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid
PubChem CID67636991
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid
SMILESCCCCCNC(=O)C(C)c1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C18H27NO4/c1-5-6-7-12-19-16(20)13(2)14-8-10-15(11-9-14)23-18(3,4)17(21)22/h8-11,13H,5-7,12H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyWSPMIAFEEYEKTJ-UHFFFAOYSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-phenylpropanamide
CID 101453557
N-pentyl-2-(4-propan-2-ylphenoxy)propanamide
CID 64763482
2-(3,4-dihydroxyphenyl)-N-octylpropanamide
CID 139641564
2-(3,4-dihydroxyphenyl)-N-hexylpropanamide
CID 67829900
2-[4-[1-(methylamino)ethyl]phenoxy]-N-pentylpropanamide
CID 43279211
[2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate
CID 139641581
[2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate
CID 139641573
2-(4-methoxyphenyl)octan-3-one
CID 71426807
(2S)-2-(4-methoxyphenyl)-N-[2-(propylamino)ethyl]propanamide
CID 99816117
2-[1-(4-methoxyphenyl)ethylamino]-N-pentylpropanamide
CID 62048218
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid
CID 68886637

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid (CID 67636991) is 2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid is CCCCCNC(=O)C(C)c1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid?
The InChIKey is WSPMIAFEEYEKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-6-7-12-19-16(20)13(2)14-8-10-15(11-9-14)23-18(3,4)17(21)22/h8-11,13H,5-7,12H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid?
2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid is sourced from PubChem (CID 67636991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).