imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium

C14H18N2O3 — CID 173368703

IUPACimino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium
SMILES[H]/N=[N+](\[O-])c1ccc(/C=C/C(=O)OCC(C)CC)cc1
InChIInChI=1S/C14H18N2O3/c1-3-11(2)10-19-14(17)9-6-12-4-7-13(8-5-12)16(15)18/h4-9,11,15H,3,10H2,1-2H3/b9-6+,16-15-
InChIKeyNXUOPMHNXYZPAW-FHYZWLHTSA-N
MW262.31 g/mol
LogP3.46
Rot. Bonds6

About imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium

imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium (PubChem CID 173368703) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium.

Molecular Properties

Compound Nameimino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium
PubChem CID173368703
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nameimino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium
SMILES[H]/N=[N+](\[O-])c1ccc(/C=C/C(=O)OCC(C)CC)cc1
InChIInChI=1S/C14H18N2O3/c1-3-11(2)10-19-14(17)9-6-12-4-7-13(8-5-12)16(15)18/h4-9,11,15H,3,10H2,1-2H3/b9-6+,16-15-
InChIKeyNXUOPMHNXYZPAW-FHYZWLHTSA-N
XLogP3.46
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 67802373
[(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54224519
2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 5379338
2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate
CID 89214973
[(2S)-2-methylbutyl] 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 2735084
[(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54144467
2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate
CID 59230395
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate
CID 13237618
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5204131
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364

Frequently Asked Questions

What is the IUPAC name of imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium?
The IUPAC name of imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium (CID 173368703) is imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium.
What is the SMILES notation for imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium?
The canonical SMILES for imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium is [H]/N=[N+](\[O-])c1ccc(/C=C/C(=O)OCC(C)CC)cc1.
What is the InChIKey of imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium?
The InChIKey is NXUOPMHNXYZPAW-FHYZWLHTSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-11(2)10-19-14(17)9-6-12-4-7-13(8-5-12)16(15)18/h4-9,11,15H,3,10H2,1-2H3/b9-6+,16-15-.
What are the key properties of imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium?
imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium has a molecular weight of 262.31 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium is sourced from PubChem (CID 173368703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).