[2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride

C21H24ClN3O4 — CID 129185181

IUPAC[2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride
SMILESC[N+]1(CC(=O)N/N=C/c2ccccc2OC(=O)c2ccccc2)CCOCC1.[Cl-]
InChIInChI=1S/C21H23N3O4.ClH/c1-24(11-13-27-14-12-24)16-20(25)23-22-15-18-9-5-6-10-19(18)28-21(26)17-7-3-2-4-8-17;/h2-10,15H,11-14,16H2,1H3;1H/b22-15+;
InChIKeyJSZQZDBOOFGSRQ-WXXHTBLMSA-N
MW417.89 g/mol
LogP-1.16
Rot. Bonds6

About [2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride

[2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride (PubChem CID 129185181) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is [2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride.

Molecular Properties

Compound Name[2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride
PubChem CID129185181
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name[2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride
SMILESC[N+]1(CC(=O)N/N=C/c2ccccc2OC(=O)c2ccccc2)CCOCC1.[Cl-]
InChIInChI=1S/C21H23N3O4.ClH/c1-24(11-13-27-14-12-24)16-20(25)23-22-15-18-9-5-6-10-19(18)28-21(26)17-7-3-2-4-8-17;/h2-10,15H,11-14,16H2,1H3;1H/b22-15+;
InChIKeyJSZQZDBOOFGSRQ-WXXHTBLMSA-N
XLogP-1.16
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[[[8-[2-[(2-benzoyloxyphenyl)methylidene]hydrazinyl]-8-oxooctanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3282649
[2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4604297
[4-[(Z)-[(2-morpholin-4-ium-4-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate
CID 7330116
[2-[(Z)-[[9-[(2Z)-2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-9-oxononanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6019219
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 5426268
[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6088439
[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
CID 125115444
(2-methanehydrazonoylphenyl) benzoate
CID 141428468
[4-[[[6-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4631127
[2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 5430601
[2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 5457549
[2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4656103

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride?
The IUPAC name of [2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride (CID 129185181) is [2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride.
What is the SMILES notation for [2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride?
The canonical SMILES for [2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride is C[N+]1(CC(=O)N/N=C/c2ccccc2OC(=O)c2ccccc2)CCOCC1.[Cl-].
What is the InChIKey of [2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride?
The InChIKey is JSZQZDBOOFGSRQ-WXXHTBLMSA-N. The full InChI is InChI=1S/C21H23N3O4.ClH/c1-24(11-13-27-14-12-24)16-20(25)23-22-15-18-9-5-6-10-19(18)28-21(26)17-7-3-2-4-8-17;/h2-10,15H,11-14,16H2,1H3;1H/b22-15+;.
What are the key properties of [2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride?
[2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride has a molecular weight of 417.89 g/mol, XLogP of -1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]hydrazinylidene]methyl]phenyl] benzoate chloride is sourced from PubChem (CID 129185181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).