dimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate

C18H19NO5 — CID 102027168

IUPACdimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(CO)c2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C18H19NO5/c1-23-17(21)13-8-14(18(22)24-2)10-15(9-13)19-16(11-20)12-6-4-3-5-7-12/h3-10,16,19-20H,11H2,1-2H3
InChIKeyMMWWNTNYJCVGJC-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.41
Rot. Bonds6

About dimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate (PubChem CID 102027168) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is dimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate
PubChem CID102027168
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namedimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(CO)c2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C18H19NO5/c1-23-17(21)13-8-14(18(22)24-2)10-15(9-13)19-16(11-20)12-6-4-3-5-7-12/h3-10,16,19-20H,11H2,1-2H3
InChIKeyMMWWNTNYJCVGJC-UHFFFAOYSA-N
XLogP2.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(benzhydrylamino)-5-fluorobenzoate
CID 151322531
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 3394738
methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate
CID 146163527
1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide
CID 139248401
methyl benzoate;2-methylpropan-1-ol
CID 69407319
methyl 3-(1-phenylpropylcarbamoyl)benzoate
CID 43911594
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
methyl benzoate;propane-1,2,3-triol
CID 141209730
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
dimethyl 5-(2,2-diphenylacetyl)oxybenzene-1,3-dicarboxylate
CID 2463089

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate (CID 102027168) is dimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(CO)c2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is MMWWNTNYJCVGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-23-17(21)13-8-14(18(22)24-2)10-15(9-13)19-16(11-20)12-6-4-3-5-7-12/h3-10,16,19-20H,11H2,1-2H3.
What are the key properties of dimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 329.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 102027168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).