(Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine

C19H27NO6 — CID 6438271

IUPAC(Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine
SMILESCCN(CC)CC1(COc2ccccc2)COC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H23NO2.C4H4O4/c1-3-16(4-2)10-15(11-17-12-15)13-18-14-8-6-5-7-9-14;5-3(6)1-2-4(7)8/h5-9H,3-4,10-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVBYNIOKBGGGZSG-BTJKTKAUSA-N
MW365.43 g/mol
LogP2.14
Rot. Bonds9

About (Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine

(Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine (PubChem CID 6438271) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine
PubChem CID6438271
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name(Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine
SMILESCCN(CC)CC1(COc2ccccc2)COC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H23NO2.C4H4O4/c1-3-16(4-2)10-15(11-17-12-15)13-18-14-8-6-5-7-9-14;5-3(6)1-2-4(7)8/h5-9H,3-4,10-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVBYNIOKBGGGZSG-BTJKTKAUSA-N
XLogP2.14
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine
CID 6438277
(Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine
CID 6438272
[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]-phenylmethanone
CID 90438012
(3-ethyloxetan-3-yl)methanol;3-methyl-3-(phenoxymethyl)oxetane
CID 160629568
(Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine
CID 6438246
3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]propanoic acid
CID 59767606
3-ethyl-3-[(3-methylphenoxy)methyl]oxetane
CID 70976864
(E)-4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobut-2-enoic acid
CID 20682759
[4-[(3-ethyloxetan-3-yl)methoxy]phenyl] 2-methylprop-2-enoate
CID 58862986
methyl 2-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]acetate
CID 71854632
2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid
CID 174768271
3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane
CID 159398466

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine (CID 6438271) is (Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine is CCN(CC)CC1(COc2ccccc2)COC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine?
The InChIKey is VBYNIOKBGGGZSG-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H23NO2.C4H4O4/c1-3-16(4-2)10-15(11-17-12-15)13-18-14-8-6-5-7-9-14;5-3(6)1-2-4(7)8/h5-9H,3-4,10-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine?
(Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine has a molecular weight of 365.43 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine is sourced from PubChem (CID 6438271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).