2-[N-(carboxymethyl)-4-decylanilino]acetic acid

C20H31NO4 — CID 154356401

IUPAC2-[N-(carboxymethyl)-4-decylanilino]acetic acid
SMILESCCCCCCCCCCc1ccc(N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)21(15-19(22)23)16-20(24)25/h11-14H,2-10,15-16H2,1H3,(H,22,23)(H,24,25)
InChIKeyJFDVTSIWTSSCOX-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.35
Rot. Bonds14

About 2-[N-(carboxymethyl)-4-decylanilino]acetic acid

2-[N-(carboxymethyl)-4-decylanilino]acetic acid (PubChem CID 154356401) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-4-decylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-4-decylanilino]acetic acid
PubChem CID154356401
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name2-[N-(carboxymethyl)-4-decylanilino]acetic acid
SMILESCCCCCCCCCCc1ccc(N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)21(15-19(22)23)16-20(24)25/h11-14H,2-10,15-16H2,1H3,(H,22,23)(H,24,25)
InChIKeyJFDVTSIWTSSCOX-UHFFFAOYSA-N
XLogP4.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-dodecyl-N-ethylanilino)acetic acid
CID 139931897
carbamoyl-(4-nonylphenyl)carbamic acid
CID 18988894
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
2-(4-chloro-N-hexylanilino)acetic acid
CID 60834817
4-hexyl-N,N-diphenylaniline
CID 20525221
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-octadecyl-N,N-diphenylaniline
CID 162035815
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319541
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
4-heptyl-N,N-dimethylaniline
CID 20777180
2-(4-chloro-N-pentylanilino)acetic acid
CID 60834965

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-4-decylanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-4-decylanilino]acetic acid (CID 154356401) is 2-[N-(carboxymethyl)-4-decylanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-4-decylanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-4-decylanilino]acetic acid is CCCCCCCCCCc1ccc(N(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[N-(carboxymethyl)-4-decylanilino]acetic acid?
The InChIKey is JFDVTSIWTSSCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)21(15-19(22)23)16-20(24)25/h11-14H,2-10,15-16H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[N-(carboxymethyl)-4-decylanilino]acetic acid?
2-[N-(carboxymethyl)-4-decylanilino]acetic acid has a molecular weight of 349.47 g/mol, XLogP of 4.35, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-4-decylanilino]acetic acid is sourced from PubChem (CID 154356401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).