4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid

C17H25NO4 — CID 95532684

IUPAC4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
SMILESCCCCc1ccc(N(CCCC(=O)O)CCC(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-2-3-5-14-7-9-15(10-8-14)18(13-11-17(21)22)12-4-6-16(19)20/h7-10H,2-6,11-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyUTHHGBNKPBNESP-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.18
Rot. Bonds11

About 4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid

4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid (PubChem CID 95532684) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
PubChem CID95532684
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
SMILESCCCCc1ccc(N(CCCC(=O)O)CCC(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-2-3-5-14-7-9-15(10-8-14)18(13-11-17(21)22)12-4-6-16(19)20/h7-10H,2-6,11-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyUTHHGBNKPBNESP-UHFFFAOYSA-N
XLogP3.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 95532524
3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319541
4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid
CID 95532683
3-(4-butyl-N-propanoylanilino)propanoic acid
CID 82320587
3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid
CID 82319981
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
N,4-dibutyl-N-octylaniline
CID 175203597
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
CID 82318132
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
2-[N-(carboxymethyl)-4-decylanilino]acetic acid
CID 154356401
3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
CID 82317929

Frequently Asked Questions

What is the IUPAC name of 4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid?
The IUPAC name of 4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid (CID 95532684) is 4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid.
What is the SMILES notation for 4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid?
The canonical SMILES for 4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid is CCCCc1ccc(N(CCCC(=O)O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid?
The InChIKey is UTHHGBNKPBNESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-2-3-5-14-7-9-15(10-8-14)18(13-11-17(21)22)12-4-6-16(19)20/h7-10H,2-6,11-13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid?
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid has a molecular weight of 307.39 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid is sourced from PubChem (CID 95532684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).