3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate

C17H25NO4 — CID 174324671

IUPAC3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OCCN(C(C)C)C(C)C)c1
InChIInChI=1S/C17H25NO4/c1-12(2)18(13(3)4)9-10-22-17(20)15-8-6-7-14(11-15)16(19)21-5/h6-8,11-13H,9-10H2,1-5H3
InChIKeyWUNLYPUPDNENHT-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.75
Rot. Bonds7

About 3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate

3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate (PubChem CID 174324671) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate
PubChem CID174324671
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OCCN(C(C)C)C(C)C)c1
InChIInChI=1S/C17H25NO4/c1-12(2)18(13(3)4)9-10-22-17(20)15-8-6-7-14(11-15)16(19)21-5/h6-8,11-13H,9-10H2,1-5H3
InChIKeyWUNLYPUPDNENHT-UHFFFAOYSA-N
XLogP2.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
CID 70265363
CID 70265363
CID 159558349
CID 159558349
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 174856896
3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 143811775
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435
bis(3-methylpentyl) benzene-1,3-dicarboxylate
CID 67161864
methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316702

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate (CID 174324671) is 3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)OCCN(C(C)C)C(C)C)c1.
What is the InChIKey of 3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The InChIKey is WUNLYPUPDNENHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(2)18(13(3)4)9-10-22-17(20)15-8-6-7-14(11-15)16(19)21-5/h6-8,11-13H,9-10H2,1-5H3.
What are the key properties of 3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate?
3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 174324671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).