ethyl 3-[bis(2-hydroxypropyl)amino]benzoate

C15H23NO4 — CID 101317489

IUPACethyl 3-[bis(2-hydroxypropyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(CC(C)O)CC(C)O)c1
InChIInChI=1S/C15H23NO4/c1-4-20-15(19)13-6-5-7-14(8-13)16(9-11(2)17)10-12(3)18/h5-8,11-12,17-18H,4,9-10H2,1-3H3
InChIKeyIIVDYNHWPYEFBU-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.43
Rot. Bonds7

About ethyl 3-[bis(2-hydroxypropyl)amino]benzoate

ethyl 3-[bis(2-hydroxypropyl)amino]benzoate (PubChem CID 101317489) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is ethyl 3-[bis(2-hydroxypropyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[bis(2-hydroxypropyl)amino]benzoate
PubChem CID101317489
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nameethyl 3-[bis(2-hydroxypropyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(CC(C)O)CC(C)O)c1
InChIInChI=1S/C15H23NO4/c1-4-20-15(19)13-6-5-7-14(8-13)16(9-11(2)17)10-12(3)18/h5-8,11-12,17-18H,4,9-10H2,1-3H3
InChIKeyIIVDYNHWPYEFBU-UHFFFAOYSA-N
XLogP1.43
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[cyanomethyl(ethyl)amino]benzoate
CID 122156568
ethyl 3-[iodo(sulfanyl)amino]benzoate
CID 88954067
ethyl 4-[2-hydroxypropyl(methyl)amino]benzoate
CID 101131905
diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate
CID 4598629
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-[(2R)-butan-2-yl]oxybenzoate
CID 139830028
ethyl 3-(125I)iodobenzoate
CID 122674762
ethyl benzoate;methoxymethane;propane-1,2-diol
CID 70372869
ethyl 3-[ethyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]benzoate
CID 47064513
ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate
CID 55916659

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[bis(2-hydroxypropyl)amino]benzoate?
The IUPAC name of ethyl 3-[bis(2-hydroxypropyl)amino]benzoate (CID 101317489) is ethyl 3-[bis(2-hydroxypropyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[bis(2-hydroxypropyl)amino]benzoate?
The canonical SMILES for ethyl 3-[bis(2-hydroxypropyl)amino]benzoate is CCOC(=O)c1cccc(N(CC(C)O)CC(C)O)c1.
What is the InChIKey of ethyl 3-[bis(2-hydroxypropyl)amino]benzoate?
The InChIKey is IIVDYNHWPYEFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-20-15(19)13-6-5-7-14(8-13)16(9-11(2)17)10-12(3)18/h5-8,11-12,17-18H,4,9-10H2,1-3H3.
What are the key properties of ethyl 3-[bis(2-hydroxypropyl)amino]benzoate?
ethyl 3-[bis(2-hydroxypropyl)amino]benzoate has a molecular weight of 281.35 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[bis(2-hydroxypropyl)amino]benzoate is sourced from PubChem (CID 101317489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).