dimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate

C19H26N2O6 — CID 168567333

IUPACdimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C)cc(CNC(=O)OC(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C19H26N2O6/c1-12-7-13(11-20-18(24)27-19(2,3)4)9-14(8-12)21-15(17(23)26-6)10-16(22)25-5/h7-10,21H,11H2,1-6H3,(H,20,24)/b15-10+
InChIKeyVRXPPYOWTXSBRZ-XNTDXEJSSA-N
MW378.43 g/mol
LogP2.66
Rot. Bonds6

About dimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate

dimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate (PubChem CID 168567333) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is dimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate
PubChem CID168567333
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Namedimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C)cc(CNC(=O)OC(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C19H26N2O6/c1-12-7-13(11-20-18(24)27-19(2,3)4)9-14(8-12)21-15(17(23)26-6)10-16(22)25-5/h7-10,21H,11H2,1-6H3,(H,20,24)/b15-10+
InChIKeyVRXPPYOWTXSBRZ-XNTDXEJSSA-N
XLogP2.66
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168569555
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate
CID 168569715

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate (CID 168567333) is dimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(C)cc(CNC(=O)OC(C)(C)C)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate?
The InChIKey is VRXPPYOWTXSBRZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-12-7-13(11-20-18(24)27-19(2,3)4)9-14(8-12)21-15(17(23)26-6)10-16(22)25-5/h7-10,21H,11H2,1-6H3,(H,20,24)/b15-10+.
What are the key properties of dimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate?
dimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate has a molecular weight of 378.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate is sourced from PubChem (CID 168567333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).