3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid

C23H38N2O4 — CID 151814442

IUPAC3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid
SMILESCN(C)CCCCCCCCCCC(=O)N(CCC(=O)O)OCc1ccccc1
InChIInChI=1S/C23H38N2O4/c1-24(2)18-13-8-6-4-3-5-7-12-16-22(26)25(19-17-23(27)28)29-20-21-14-10-9-11-15-21/h9-11,14-15H,3-8,12-13,16-20H2,1-2H3,(H,27,28)
InChIKeySBHOQLLSRMRTGP-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.49
Rot. Bonds17

About 3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid

3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid (PubChem CID 151814442) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is 3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid.

Molecular Properties

Compound Name3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid
PubChem CID151814442
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid
SMILESCN(C)CCCCCCCCCCC(=O)N(CCC(=O)O)OCc1ccccc1
InChIInChI=1S/C23H38N2O4/c1-24(2)18-13-8-6-4-3-5-7-12-16-22(26)25(19-17-23(27)28)29-20-21-14-10-9-11-15-21/h9-11,14-15H,3-8,12-13,16-20H2,1-2H3,(H,27,28)
InChIKeySBHOQLLSRMRTGP-UHFFFAOYSA-N
XLogP4.49
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[acetyl(phenylmethoxy)amino]propanoic acid
CID 10060062
benzyl 5-(dimethylamino)pentanoate
CID 66632292
5-[acetyl(phenylmethoxy)amino]-N-[5-[4-cyanobutyl(phenylmethoxy)amino]-5-oxopentyl]-N-phenylmethoxypentanamide
CID 10100838
4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid
CID 10532656
1,1-dimethyl-3-octyl-3-phenylmethoxyurea
CID 14227207
N,N-dimethyl-5-phenylmethoxyhex-5-en-1-amine
CID 123162383
methyl 3-[carbamoyl(phenylmethoxy)amino]propanoate
CID 119089437
3-[3-(dimethylamino)propyl-(2-phenylethyl)amino]propanoic acid
CID 82330379
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
6-[methyl(2-phenylethyl)amino]-6-oxohexanoic acid
CID 23043994
1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid
CID 67597280
N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide
CID 10627230

Frequently Asked Questions

What is the IUPAC name of 3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid?
The IUPAC name of 3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid (CID 151814442) is 3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid.
What is the SMILES notation for 3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid?
The canonical SMILES for 3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid is CN(C)CCCCCCCCCCC(=O)N(CCC(=O)O)OCc1ccccc1.
What is the InChIKey of 3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid?
The InChIKey is SBHOQLLSRMRTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4/c1-24(2)18-13-8-6-4-3-5-7-12-16-22(26)25(19-17-23(27)28)29-20-21-14-10-9-11-15-21/h9-11,14-15H,3-8,12-13,16-20H2,1-2H3,(H,27,28).
What are the key properties of 3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid?
3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid has a molecular weight of 406.57 g/mol, XLogP of 4.49, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid is sourced from PubChem (CID 151814442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).