[4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride

C20H24ClN3O4 — CID 67030002

IUPAC[4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride
SMILESCC(=O)NCC(=O)Oc1ccc(CCc2ccc(CC(=O)NN)cc2)cc1.Cl
InChIInChI=1S/C20H23N3O4.ClH/c1-14(24)22-13-20(26)27-18-10-8-16(9-11-18)3-2-15-4-6-17(7-5-15)12-19(25)23-21;/h4-11H,2-3,12-13,21H2,1H3,(H,22,24)(H,23,25);1H
InChIKeyBGCZETHWSWUBDA-UHFFFAOYSA-N
MW405.88 g/mol
LogP1.47
Rot. Bonds8

About [4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride

[4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride (PubChem CID 67030002) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is [4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride.

Molecular Properties

Compound Name[4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride
PubChem CID67030002
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name[4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride
SMILESCC(=O)NCC(=O)Oc1ccc(CCc2ccc(CC(=O)NN)cc2)cc1.Cl
InChIInChI=1S/C20H23N3O4.ClH/c1-14(24)22-13-20(26)27-18-10-8-16(9-11-18)3-2-15-4-6-17(7-5-15)12-19(25)23-21;/h4-11H,2-3,12-13,21H2,1H3,(H,22,24)(H,23,25);1H
InChIKeyBGCZETHWSWUBDA-UHFFFAOYSA-N
XLogP1.47
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium
CID 101017921
[4-(acetamidomethyl)phenyl] acetate
CID 15576450
2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetohydrazide
CID 17245093
2-[4-[2-(3,4-dimethylphenyl)ethyl]phenyl]acetohydrazide
CID 58181343
(4-methylphenyl) 2-(3-phenylpropanoylamino)acetate
CID 110670571
(4-fluorophenyl) 2-[(2-phenylacetyl)amino]acetate
CID 174646519
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
methyl 2-[[2-(4-methoxyphenyl)acetyl]amino]acetate
CID 3423294
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
N-[3-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]-2-(trifluoromethyl)phenyl]acetamide
CID 44538172
(4-methylphenyl) 2-(4-acetyloxyphenyl)acetate
CID 167274281

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride?
The IUPAC name of [4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride (CID 67030002) is [4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride.
What is the SMILES notation for [4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride?
The canonical SMILES for [4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride is CC(=O)NCC(=O)Oc1ccc(CCc2ccc(CC(=O)NN)cc2)cc1.Cl.
What is the InChIKey of [4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride?
The InChIKey is BGCZETHWSWUBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4.ClH/c1-14(24)22-13-20(26)27-18-10-8-16(9-11-18)3-2-15-4-6-17(7-5-15)12-19(25)23-21;/h4-11H,2-3,12-13,21H2,1H3,(H,22,24)(H,23,25);1H.
What are the key properties of [4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride?
[4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride has a molecular weight of 405.88 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]phenyl] 2-acetamidoacetate;hydrochloride is sourced from PubChem (CID 67030002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).