2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate

C20H20N2O7-4 — CID 162778729

IUPAC2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate
SMILESO=C([O-])CN(CC[O-])c1ccccc1Oc1ccccc1C(NCC[O-])C(=O)[O-]
InChIInChI=1S/C20H22N2O7/c23-11-9-21-19(20(27)28)14-5-1-3-7-16(14)29-17-8-4-2-6-15(17)22(10-12-24)13-18(25)26/h1-8,19,21H,9-13H2,(H,25,26)(H,27,28)/q-2/p-2
InChIKeyPUCAYWLXYRHAMT-UHFFFAOYSA-L
MW400.39 g/mol
LogP-2.86
Rot. Bonds12

About 2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate

2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate (PubChem CID 162778729) has the molecular formula C20H20N2O7-4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate.

Molecular Properties

Compound Name2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate
PubChem CID162778729
Molecular FormulaC20H20N2O7-4
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate
SMILESO=C([O-])CN(CC[O-])c1ccccc1Oc1ccccc1C(NCC[O-])C(=O)[O-]
InChIInChI=1S/C20H22N2O7/c23-11-9-21-19(20(27)28)14-5-1-3-7-16(14)29-17-8-4-2-6-15(17)22(10-12-24)13-18(25)26/h1-8,19,21H,9-13H2,(H,25,26)(H,27,28)/q-2/p-2
InChIKeyPUCAYWLXYRHAMT-UHFFFAOYSA-L
XLogP-2.86
TPSA150.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 5-2.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[2-[carboxymethyl(2-hydroxyethyl)amino]phenoxy]phenyl]-2-(2-hydroxyethylamino)acetic acid
CID 162778730
2-(2-methoxyphenyl)-2-(3-methoxypropylamino)acetic acid
CID 84745991
1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propylurea
CID 158065608
methyl 2-(cyclopropylmethylamino)-2-(2-ethoxyphenyl)acetate
CID 54894498
1-[2-[2-(1,2-dihydroxyethyl)phenoxy]phenyl]ethane-1,2-diol
CID 57082676
CID 131879696
CID 131879696
3-(N-[2-(diethylamino)-2-oxoethyl]-2-methoxyanilino)propanoic acid
CID 95529086
2-(N-ethyl-2-phenoxyanilino)acetic acid
CID 100522605
methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 70130679
N-[2-(N-acetyl-2-fluoroanilino)ethyl]-2,6-dimethoxybenzamide
CID 113059182
2-(2-methoxyphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62353700
4-(dimethylamino)-1-[2-(2-fluorophenoxy)phenyl]butan-1-ol
CID 12920935

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate?
The IUPAC name of 2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate (CID 162778729) is 2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate.
What is the SMILES notation for 2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate?
The canonical SMILES for 2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate is O=C([O-])CN(CC[O-])c1ccccc1Oc1ccccc1C(NCC[O-])C(=O)[O-].
What is the InChIKey of 2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate?
The InChIKey is PUCAYWLXYRHAMT-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H22N2O7/c23-11-9-21-19(20(27)28)14-5-1-3-7-16(14)29-17-8-4-2-6-15(17)22(10-12-24)13-18(25)26/h1-8,19,21H,9-13H2,(H,25,26)(H,27,28)/q-2/p-2.
What are the key properties of 2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate?
2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate has a molecular weight of 400.39 g/mol, XLogP of -2.86, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[carboxylatomethyl(2-oxidoethyl)amino]phenoxy]phenyl]-2-(2-oxidoethylamino)acetate is sourced from PubChem (CID 162778729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).