dimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate

C19H27NO5 — CID 102331028

IUPACdimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate
SMILESCCCCN(CC(OC)c1ccccc1)/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C19H27NO5/c1-5-6-12-20(16(19(22)25-4)13-18(21)24-3)14-17(23-2)15-10-8-7-9-11-15/h7-11,13,17H,5-6,12,14H2,1-4H3/b16-13+
InChIKeyWVODYEOILQVGJJ-DTQAZKPQSA-N
MW349.43 g/mol
LogP2.71
Rot. Bonds10

About dimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate

dimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate (PubChem CID 102331028) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is dimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate
PubChem CID102331028
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namedimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate
SMILESCCCCN(CC(OC)c1ccccc1)/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C19H27NO5/c1-5-6-12-20(16(19(22)25-4)13-18(21)24-3)14-17(23-2)15-10-8-7-9-11-15/h7-11,13,17H,5-6,12,14H2,1-4H3/b16-13+
InChIKeyWVODYEOILQVGJJ-DTQAZKPQSA-N
XLogP2.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-2-phenylethyl)-N-propylpropan-1-amine
CID 3057528
3-benzhydryl-1,1-dibutylurea
CID 108867480
N-[(dibutylamino)-phenylmethyl]prop-2-enamide
CID 91423173
N',N'-dibutyl-N-(1-phenylethyl)oxamide
CID 108507880
(2R)-2-methoxy-2-phenylethanol
CID 6950345
methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
CID 101073469
methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate
CID 71109000
3-methoxy-3-phenylpropanoic acid
CID 13379217
methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
2-amino-N-(2-methoxy-2-phenylethyl)pentanamide
CID 119278905
3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876706
dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate
CID 4095019

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate (CID 102331028) is dimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate is CCCCN(CC(OC)c1ccccc1)/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate?
The InChIKey is WVODYEOILQVGJJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H27NO5/c1-5-6-12-20(16(19(22)25-4)13-18(21)24-3)14-17(23-2)15-10-8-7-9-11-15/h7-11,13,17H,5-6,12,14H2,1-4H3/b16-13+.
What are the key properties of dimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate?
dimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate has a molecular weight of 349.43 g/mol, XLogP of 2.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[butyl-(2-methoxy-2-phenylethyl)amino]but-2-enedioate is sourced from PubChem (CID 102331028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).