2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid

C26H44N2O3 — CID 20525838

IUPAC2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(CC(=O)NCC(=O)O)cc1
InChIInChI=1S/C26H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-24-18-16-23(17-19-24)21-25(29)28-22-26(30)31/h16-19,27H,2-15,20-22H2,1H3,(H,28,29)(H,30,31)
InChIKeyBBRDESSUARCBJD-UHFFFAOYSA-N
MW432.65 g/mol
LogP6.32
Rot. Bonds20

About 2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid

2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid (PubChem CID 20525838) has the molecular formula C26H44N2O3 and a molecular weight of 432.65 g/mol. Its IUPAC name is 2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid
PubChem CID20525838
Molecular FormulaC26H44N2O3
Molecular Weight432.65 g/mol
Exact Mass432.34
IUPAC Name2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(CC(=O)NCC(=O)O)cc1
InChIInChI=1S/C26H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-24-18-16-23(17-19-24)21-25(29)28-22-26(30)31/h16-19,27H,2-15,20-22H2,1H3,(H,28,29)(H,30,31)
InChIKeyBBRDESSUARCBJD-UHFFFAOYSA-N
XLogP6.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[4-(octylamino)phenyl]acetamide
CID 43737514
2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid
CID 20525844
2-[4-(butylamino)phenyl]-N-methylacetamide
CID 43714159
N-[2-(hexylamino)-2-oxoethyl]-2-phenylacetamide
CID 78801953
N-ethyl-4-(hexylamino)benzamide
CID 43728484
N-dodecyl-2-(4-hydroxyphenyl)acetamide
CID 19597088
2-(4-hydroxyphenyl)-N-octylacetamide
CID 13309827
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
2-(4-aminophenyl)-N-heptylacetamide
CID 54795787
2-[4-(pentadecylamino)phenyl]ethanol
CID 20525862
4-(chloromethyl)-N-hexylaniline
CID 65025803
N-[2-(butylamino)-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 112990632

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid (CID 20525838) is 2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid is CCCCCCCCCCCCCCCCNc1ccc(CC(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid?
The InChIKey is BBRDESSUARCBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-24-18-16-23(17-19-24)21-25(29)28-22-26(30)31/h16-19,27H,2-15,20-22H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid?
2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid has a molecular weight of 432.65 g/mol, XLogP of 6.32, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid is sourced from PubChem (CID 20525838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).