(Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine

C18H25NO6 — CID 6438272

IUPAC(Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine
SMILESCc1ccccc1OCC1(CN(C)C)COC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H21NO2.C4H4O4/c1-12-6-4-5-7-13(12)17-11-14(8-15(2)3)9-16-10-14;5-3(6)1-2-4(7)8/h4-7H,8-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyUIMAWVKDEOAGBX-BTJKTKAUSA-N
MW351.40 g/mol
LogP1.66
Rot. Bonds7

About (Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine

(Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine (PubChem CID 6438272) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine
PubChem CID6438272
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name(Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine
SMILESCc1ccccc1OCC1(CN(C)C)COC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H21NO2.C4H4O4/c1-12-6-4-5-7-13(12)17-11-14(8-15(2)3)9-16-10-14;5-3(6)1-2-4(7)8/h4-7H,8-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyUIMAWVKDEOAGBX-BTJKTKAUSA-N
XLogP1.66
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine with MolForge

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Related Compounds

(Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine
CID 6438271
(E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
CID 6171221
[3-[(4-fluoro-2-methylphenoxy)methyl]oxetan-3-yl]methanol
CID 109395254
1-[3-(2-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81158517
3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908599
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-4-(2-methylphenoxy)butanamide
CID 55538099
[3-[(2-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol
CID 115248930
2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid
CID 119215592
2-fluoro-3-(2-methylphenoxy)propanoic acid
CID 105451332
N-methyl-3-(2-methylphenoxy)propanamide
CID 60637088
2-[1-[(2-fluoro-3-methylphenoxy)methyl]cyclopropyl]acetic acid
CID 107661550
2-methyl-5-(2-methylphenoxy)pent-2-enoic acid
CID 66809689

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine?
The IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine (CID 6438272) is (Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine is Cc1ccccc1OCC1(CN(C)C)COC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine?
The InChIKey is UIMAWVKDEOAGBX-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H21NO2.C4H4O4/c1-12-6-4-5-7-13(12)17-11-14(8-15(2)3)9-16-10-14;5-3(6)1-2-4(7)8/h4-7H,8-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine?
(Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine has a molecular weight of 351.40 g/mol, XLogP of 1.66, 7 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,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine is sourced from PubChem (CID 6438272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).