(Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride

C16H23ClN4O3 — CID 53275195

IUPAC(Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride
SMILESCOCCNCc1c(/N=C(\[O-])c2ccccc2)on[n+]1C(C)C.Cl
InChIInChI=1S/C16H22N4O3.ClH/c1-12(2)20-14(11-17-9-10-22-3)16(23-19-20)18-15(21)13-7-5-4-6-8-13;/h4-8,12,17H,9-11H2,1-3H3;1H
InChIKeySMEOFQXFXBQRCW-UHFFFAOYSA-N
MW354.84 g/mol
LogP1.14
Rot. Bonds8

About (Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride

(Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride (PubChem CID 53275195) has the molecular formula C16H23ClN4O3 and a molecular weight of 354.84 g/mol. Its IUPAC name is (Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride.

Molecular Properties

Compound Name(Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride
PubChem CID53275195
Molecular FormulaC16H23ClN4O3
Molecular Weight354.84 g/mol
Exact Mass354.15
IUPAC Name(Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride
SMILESCOCCNCc1c(/N=C(\[O-])c2ccccc2)on[n+]1C(C)C.Cl
InChIInChI=1S/C16H22N4O3.ClH/c1-12(2)20-14(11-17-9-10-22-3)16(23-19-20)18-15(21)13-7-5-4-6-8-13;/h4-8,12,17H,9-11H2,1-3H3;1H
InChIKeySMEOFQXFXBQRCW-UHFFFAOYSA-N
XLogP1.14
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride?
The IUPAC name of (Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride (CID 53275195) is (Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride.
What is the SMILES notation for (Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride?
The canonical SMILES for (Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride is COCCNCc1c(/N=C(\[O-])c2ccccc2)on[n+]1C(C)C.Cl.
What is the InChIKey of (Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride?
The InChIKey is SMEOFQXFXBQRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3.ClH/c1-12(2)20-14(11-17-9-10-22-3)16(23-19-20)18-15(21)13-7-5-4-6-8-13;/h4-8,12,17H,9-11H2,1-3H3;1H.
What are the key properties of (Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride?
(Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride has a molecular weight of 354.84 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride is sourced from PubChem (CID 53275195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).