2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride

C21H31Cl2N3O4 — CID 138401933

IUPAC2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc(NCc2c(CO)cnc(C)c2O)cc1.Cl.Cl
InChIInChI=1S/C21H29N3O4.2ClH/c1-4-24(5-2)10-11-28-21(27)16-6-8-18(9-7-16)23-13-19-17(14-25)12-22-15(3)20(19)26;;/h6-9,12,23,25-26H,4-5,10-11,13-14H2,1-3H3;2*1H
InChIKeyXKHPSMULWQNEEO-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.54
Rot. Bonds10

About 2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride

2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride (PubChem CID 138401933) has the molecular formula C21H31Cl2N3O4 and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride
PubChem CID138401933
Molecular FormulaC21H31Cl2N3O4
Molecular Weight460.40 g/mol
Exact Mass459.17
IUPAC Name2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc(NCc2c(CO)cnc(C)c2O)cc1.Cl.Cl
InChIInChI=1S/C21H29N3O4.2ClH/c1-4-24(5-2)10-11-28-21(27)16-6-8-18(9-7-16)23-13-19-17(14-25)12-22-15(3)20(19)26;;/h6-9,12,23,25-26H,4-5,10-11,13-14H2,1-3H3;2*1H
InChIKeyXKHPSMULWQNEEO-UHFFFAOYSA-N
XLogP3.54
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride (CID 138401933) is 2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride is CCN(CC)CCOC(=O)c1ccc(NCc2c(CO)cnc(C)c2O)cc1.Cl.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride?
The InChIKey is XKHPSMULWQNEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4.2ClH/c1-4-24(5-2)10-11-28-21(27)16-6-8-18(9-7-16)23-13-19-17(14-25)12-22-15(3)20(19)26;;/h6-9,12,23,25-26H,4-5,10-11,13-14H2,1-3H3;2*1H.
What are the key properties of 2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride?
2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride has a molecular weight of 460.40 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate;dihydrochloride is sourced from PubChem (CID 138401933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).