2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid

C24H30ClN3O6 — CID 159022933

IUPAC2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid
SMILESCOC(=O)c1ccc2nc3ccccc3c(NCCC(=O)O)c2c1.OCCN(CCO)CCCl
InChIInChI=1S/C18H16N2O4.C6H14ClNO2/c1-24-18(23)11-6-7-15-13(10-11)17(19-9-8-16(21)22)12-4-2-3-5-14(12)20-15;7-1-2-8(3-5-9)4-6-10/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22);9-10H,1-6H2
InChIKeyJTXRAGDVBRJBLJ-UHFFFAOYSA-N
MW491.97 g/mol
LogP2.57
Rot. Bonds11

About 2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid

2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid (PubChem CID 159022933) has the molecular formula C24H30ClN3O6 and a molecular weight of 491.97 g/mol. Its IUPAC name is 2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid
PubChem CID159022933
Molecular FormulaC24H30ClN3O6
Molecular Weight491.97 g/mol
Exact Mass491.18
IUPAC Name2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid
SMILESCOC(=O)c1ccc2nc3ccccc3c(NCCC(=O)O)c2c1.OCCN(CCO)CCCl
InChIInChI=1S/C18H16N2O4.C6H14ClNO2/c1-24-18(23)11-6-7-15-13(10-11)17(19-9-8-16(21)22)12-4-2-3-5-14(12)20-15;7-1-2-8(3-5-9)4-6-10/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22);9-10H,1-6H2
InChIKeyJTXRAGDVBRJBLJ-UHFFFAOYSA-N
XLogP2.57
TPSA132.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.97
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid?
The IUPAC name of 2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid (CID 159022933) is 2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid.
What is the SMILES notation for 2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid?
The canonical SMILES for 2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid is COC(=O)c1ccc2nc3ccccc3c(NCCC(=O)O)c2c1.OCCN(CCO)CCCl.
What is the InChIKey of 2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid?
The InChIKey is JTXRAGDVBRJBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4.C6H14ClNO2/c1-24-18(23)11-6-7-15-13(10-11)17(19-9-8-16(21)22)12-4-2-3-5-14(12)20-15;7-1-2-8(3-5-9)4-6-10/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22);9-10H,1-6H2.
What are the key properties of 2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid?
2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid has a molecular weight of 491.97 g/mol, XLogP of 2.57, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloroethyl(2-hydroxyethyl)amino]ethanol;3-[(2-methoxycarbonylacridin-9-yl)amino]propanoic acid is sourced from PubChem (CID 159022933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).