2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid

C20H34N4O5 — CID 171399219

IUPAC2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid
SMILESCN(CCOCCN(C)CC(=O)O)CCN(CCc1ccc(N)cc1)CC(=O)O
InChIInChI=1S/C20H34N4O5/c1-22(11-13-29-14-12-23(2)15-19(25)26)9-10-24(16-20(27)28)8-7-17-3-5-18(21)6-4-17/h3-6H,7-16,21H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyGHLUHEDRUYNWKF-UHFFFAOYSA-N
MW410.52 g/mol
LogP0.16
Rot. Bonds16

About 2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid

2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid (PubChem CID 171399219) has the molecular formula C20H34N4O5 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid
PubChem CID171399219
Molecular FormulaC20H34N4O5
Molecular Weight410.52 g/mol
Exact Mass410.25
IUPAC Name2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid
SMILESCN(CCOCCN(C)CC(=O)O)CCN(CCc1ccc(N)cc1)CC(=O)O
InChIInChI=1S/C20H34N4O5/c1-22(11-13-29-14-12-23(2)15-19(25)26)9-10-24(16-20(27)28)8-7-17-3-5-18(21)6-4-17/h3-6H,7-16,21H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyGHLUHEDRUYNWKF-UHFFFAOYSA-N
XLogP0.16
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[[2-[2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl]oxyethoxy]-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl-(carboxymethyl)amino]acetic acid
CID 89339466
2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid
CID 122040131
N-[2-[2-(4-aminophenyl)ethyl-methylamino]ethyl]-N-phenylpropanamide
CID 163964765
2-propoxyethyl 3-(4-aminophenyl)propanoate
CID 63687090
2-[2-[2-(4-aminophenoxy)ethyl-methylamino]ethoxy]ethanol
CID 114243002
2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
CID 61490462
2-[methyl(2-phenoxyethyl)amino]acetic acid;hydrochloride
CID 170904752
2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid
CID 115005512
[3-(dimethylamino)-3-oxopropyl] 3-(4-aminophenyl)propanoate
CID 61316212
3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
CID 14581799
4-[[2-(4-ethylphenyl)ethyl-methylamino]methyl]aniline
CID 115212571
2-[2-(3-methoxypropoxy)ethyl-methylamino]acetic acid
CID 103181230

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid (CID 171399219) is 2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid is CN(CCOCCN(C)CC(=O)O)CCN(CCc1ccc(N)cc1)CC(=O)O.
What is the InChIKey of 2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid?
The InChIKey is GHLUHEDRUYNWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O5/c1-22(11-13-29-14-12-23(2)15-19(25)26)9-10-24(16-20(27)28)8-7-17-3-5-18(21)6-4-17/h3-6H,7-16,21H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid?
2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid has a molecular weight of 410.52 g/mol, XLogP of 0.16, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-(4-aminophenyl)ethyl-(carboxymethyl)amino]ethyl-methylamino]ethoxy]ethyl-methylamino]acetic acid is sourced from PubChem (CID 171399219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).