6-[2-(5-carboxypentoxy)anilino]hexanoic acid

C18H27NO5 — CID 69475364

IUPAC6-[2-(5-carboxypentoxy)anilino]hexanoic acid
SMILESO=C(O)CCCCCNc1ccccc1OCCCCCC(=O)O
InChIInChI=1S/C18H27NO5/c20-17(21)11-3-1-7-13-19-15-9-5-6-10-16(15)24-14-8-2-4-12-18(22)23/h5-6,9-10,19H,1-4,7-8,11-14H2,(H,20,21)(H,22,23)
InChIKeyQULJQENODYJCBX-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.77
Rot. Bonds14

About 6-[2-(5-carboxypentoxy)anilino]hexanoic acid

6-[2-(5-carboxypentoxy)anilino]hexanoic acid (PubChem CID 69475364) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 6-[2-(5-carboxypentoxy)anilino]hexanoic acid.

Molecular Properties

Compound Name6-[2-(5-carboxypentoxy)anilino]hexanoic acid
PubChem CID69475364
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name6-[2-(5-carboxypentoxy)anilino]hexanoic acid
SMILESO=C(O)CCCCCNc1ccccc1OCCCCCC(=O)O
InChIInChI=1S/C18H27NO5/c20-17(21)11-3-1-7-13-19-15-9-5-6-10-16(15)24-14-8-2-4-12-18(22)23/h5-6,9-10,19H,1-4,7-8,11-14H2,(H,20,21)(H,22,23)
InChIKeyQULJQENODYJCBX-UHFFFAOYSA-N
XLogP3.77
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid
CID 18796099
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122
7-(2-methylphenoxy)heptanoic acid
CID 92930643
7-(2-bromophenoxy)heptanoic acid
CID 39423766
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
5-(2-bromoanilino)pentanoic acid
CID 28972032
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
11-[2-(carboxymethoxy)anilino]-11-oxoundecanoic acid
CID 18795886
12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid
CID 18795848
11-[4-(2-aminophenoxy)butanoylamino]undecanoic acid
CID 84555646
4-[2-(tert-butylcarbamoylamino)phenoxy]butanoic acid
CID 89492843

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-carboxypentoxy)anilino]hexanoic acid?
The IUPAC name of 6-[2-(5-carboxypentoxy)anilino]hexanoic acid (CID 69475364) is 6-[2-(5-carboxypentoxy)anilino]hexanoic acid.
What is the SMILES notation for 6-[2-(5-carboxypentoxy)anilino]hexanoic acid?
The canonical SMILES for 6-[2-(5-carboxypentoxy)anilino]hexanoic acid is O=C(O)CCCCCNc1ccccc1OCCCCCC(=O)O.
What is the InChIKey of 6-[2-(5-carboxypentoxy)anilino]hexanoic acid?
The InChIKey is QULJQENODYJCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c20-17(21)11-3-1-7-13-19-15-9-5-6-10-16(15)24-14-8-2-4-12-18(22)23/h5-6,9-10,19H,1-4,7-8,11-14H2,(H,20,21)(H,22,23).
What are the key properties of 6-[2-(5-carboxypentoxy)anilino]hexanoic acid?
6-[2-(5-carboxypentoxy)anilino]hexanoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.77, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-carboxypentoxy)anilino]hexanoic acid is sourced from PubChem (CID 69475364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).