4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid

C20H32N2O4 — CID 174389448

IUPAC4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid
SMILESCCCCCCCCOCC(=O)N(C)c1cc(CCN)ccc1C(=O)O
InChIInChI=1S/C20H32N2O4/c1-3-4-5-6-7-8-13-26-15-19(23)22(2)18-14-16(11-12-21)9-10-17(18)20(24)25/h9-10,14H,3-8,11-13,15,21H2,1-2H3,(H,24,25)
InChIKeyYQFRPIUOCWIBHP-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.23
Rot. Bonds13

About 4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid

4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid (PubChem CID 174389448) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid
PubChem CID174389448
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid
SMILESCCCCCCCCOCC(=O)N(C)c1cc(CCN)ccc1C(=O)O
InChIInChI=1S/C20H32N2O4/c1-3-4-5-6-7-8-13-26-15-19(23)22(2)18-14-16(11-12-21)9-10-17(18)20(24)25/h9-10,14H,3-8,11-13,15,21H2,1-2H3,(H,24,25)
InChIKeyYQFRPIUOCWIBHP-UHFFFAOYSA-N
XLogP3.23
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid
CID 174435734
2-[methyl-(2-propoxyacetyl)amino]benzoic acid
CID 113287953
2-fluoro-4-(pentoxymethyl)benzoic acid
CID 106698387
2-fluoro-4-nonylbenzoic acid
CID 57292315
CID 70594097
CID 70594097
2-fluoro-5-(heptoxymethyl)benzoic acid
CID 114012263
5-amino-2-[methyl(octanoyl)amino]benzoic acid
CID 63116658
2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid
CID 174390148
4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-bromo-4-pentylbenzoic acid
CID 15327817
(2R)-2-[methyl-(2-pentoxyacetyl)amino]propanoic acid
CID 97098347
2-(4-methoxy-3-octoxyphenyl)ethanamine
CID 60905213

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid?
The IUPAC name of 4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid (CID 174389448) is 4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid.
What is the SMILES notation for 4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid?
The canonical SMILES for 4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid is CCCCCCCCOCC(=O)N(C)c1cc(CCN)ccc1C(=O)O.
What is the InChIKey of 4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid?
The InChIKey is YQFRPIUOCWIBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-3-4-5-6-7-8-13-26-15-19(23)22(2)18-14-16(11-12-21)9-10-17(18)20(24)25/h9-10,14H,3-8,11-13,15,21H2,1-2H3,(H,24,25).
What are the key properties of 4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid?
4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid has a molecular weight of 364.49 g/mol, XLogP of 3.23, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid is sourced from PubChem (CID 174389448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).