2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol

C18H30FeN2O7+2 — CID 176645053

IUPAC2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol
SMILESCCN(CC=O)CCO.CO.O=C(O)CN(CC(=O)O)Cc1ccccc1.[Fe+2]
InChIInChI=1S/C11H13NO4.C6H13NO2.CH4O.Fe/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9;1-2-7(3-5-8)4-6-9;1-2;/h1-5H,6-8H2,(H,13,14)(H,15,16);5,9H,2-4,6H2,1H3;2H,1H3;/q;;;+2
InChIKeyDQVWCUWGOGXJPZ-UHFFFAOYSA-N
MW442.29 g/mol
LogP-0.24
Rot. Bonds11

About 2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol

2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol (PubChem CID 176645053) has the molecular formula C18H30FeN2O7+2 and a molecular weight of 442.29 g/mol. Its IUPAC name is 2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol.

Molecular Properties

Compound Name2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol
PubChem CID176645053
Molecular FormulaC18H30FeN2O7+2
Molecular Weight442.29 g/mol
Exact Mass442.14
IUPAC Name2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol
SMILESCCN(CC=O)CCO.CO.O=C(O)CN(CC(=O)O)Cc1ccccc1.[Fe+2]
InChIInChI=1S/C11H13NO4.C6H13NO2.CH4O.Fe/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9;1-2-7(3-5-8)4-6-9;1-2;/h1-5H,6-8H2,(H,13,14)(H,15,16);5,9H,2-4,6H2,1H3;2H,1H3;/q;;;+2
InChIKeyDQVWCUWGOGXJPZ-UHFFFAOYSA-N
XLogP-0.24
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[benzyl(2-hydroxyethyl)amino]propan-2-one
CID 20674857
N-benzyl-N-ethyl-2-[ethyl(2-hydroxyethyl)amino]acetamide
CID 60685771
1-[benzyl(2-hydroxyethyl)amino]-3-methylbutan-2-one
CID 79395191
2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid
CID 156632767
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
2-[benzyl(2-hydroxyethyl)amino]-N-methyl-N-phenylacetamide
CID 110881016
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
2-[benzyl(2-hydroxyethyl)amino]-N-(methylcarbamoyl)acetamide
CID 60685209
2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 118327152
2-[benzyl-[2-(methylaminomethyl)prop-2-enyl]amino]ethanol
CID 103070296
2-[benzyl(4-methoxybutyl)amino]acetic acid
CID 119134936
2-methylpropyl 2-[benzyl(2-hydroxyethyl)amino]acetate
CID 91060216

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol?
The IUPAC name of 2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol (CID 176645053) is 2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol.
What is the SMILES notation for 2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol?
The canonical SMILES for 2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol is CCN(CC=O)CCO.CO.O=C(O)CN(CC(=O)O)Cc1ccccc1.[Fe+2].
What is the InChIKey of 2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol?
The InChIKey is DQVWCUWGOGXJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4.C6H13NO2.CH4O.Fe/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9;1-2-7(3-5-8)4-6-9;1-2;/h1-5H,6-8H2,(H,13,14)(H,15,16);5,9H,2-4,6H2,1H3;2H,1H3;/q;;;+2.
What are the key properties of 2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol?
2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol has a molecular weight of 442.29 g/mol, XLogP of -0.24, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol is sourced from PubChem (CID 176645053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).