(Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine

C19H26N2O8 — CID 6438277

IUPAC(Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine
SMILESCCN(CC)CC1(COc2ccc([N+](=O)[O-])cc2)COC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H22N2O4.C4H4O4/c1-3-16(4-2)9-15(10-20-11-15)12-21-14-7-5-13(6-8-14)17(18)19;5-3(6)1-2-4(7)8/h5-8H,3-4,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGYDNYDUXLAOLEL-BTJKTKAUSA-N
MW410.42 g/mol
LogP2.04
Rot. Bonds10

About (Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine

(Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine (PubChem CID 6438277) has the molecular formula C19H26N2O8 and a molecular weight of 410.42 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine
PubChem CID6438277
Molecular FormulaC19H26N2O8
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Name(Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine
SMILESCCN(CC)CC1(COc2ccc([N+](=O)[O-])cc2)COC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H22N2O4.C4H4O4/c1-3-16(4-2)9-15(10-20-11-15)12-21-14-7-5-13(6-8-14)17(18)19;5-3(6)1-2-4(7)8/h5-8H,3-4,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGYDNYDUXLAOLEL-BTJKTKAUSA-N
XLogP2.04
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine
CID 6438272
N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 19863387
(Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine
CID 6438246
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]-phenylmethanone
CID 90438012
[1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002898
(E)-2-methyl-5-(4-nitrophenoxy)pent-2-enoic acid
CID 66808063
N-butan-2-yl-N-methyl-2-(4-nitrophenoxy)acetamide
CID 75872502
N,N-bis[(4-nitrophenoxy)methyl]acetamide
CID 4167536
N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100659441
(E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one
CID 950215
N,N-diethyl-10-[4-[(4-nitrophenyl)diazenyl]phenoxy]decan-1-amine
CID 101457870

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine (CID 6438277) is (Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine is CCN(CC)CC1(COc2ccc([N+](=O)[O-])cc2)COC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine?
The InChIKey is GYDNYDUXLAOLEL-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H22N2O4.C4H4O4/c1-3-16(4-2)9-15(10-20-11-15)12-21-14-7-5-13(6-8-14)17(18)19;5-3(6)1-2-4(7)8/h5-8H,3-4,9-12H2,1-2H3;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-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine?
(Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine has a molecular weight of 410.42 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine is sourced from PubChem (CID 6438277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).