1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride

C25H28ClNO2 — CID 19819115

IUPAC1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride
SMILESCc1ccccc1C[NH+](Cc1ccccc1C)C(C)OC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C25H27NO2.ClH/c1-19-11-7-9-15-23(19)17-26(18-24-16-10-8-12-20(24)2)21(3)28-25(27)22-13-5-4-6-14-22;/h4-16,21H,17-18H2,1-3H3;1H
InChIKeyPAJSIPGZTHQFKK-UHFFFAOYSA-N
MW409.96 g/mol
LogP1.10
Rot. Bonds7

About 1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride

1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride (PubChem CID 19819115) has the molecular formula C25H28ClNO2 and a molecular weight of 409.96 g/mol. Its IUPAC name is 1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride.

Molecular Properties

Compound Name1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride
PubChem CID19819115
Molecular FormulaC25H28ClNO2
Molecular Weight409.96 g/mol
Exact Mass409.18
IUPAC Name1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride
SMILESCc1ccccc1C[NH+](Cc1ccccc1C)C(C)OC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C25H27NO2.ClH/c1-19-11-7-9-15-23(19)17-26(18-24-16-10-8-12-20(24)2)21(3)28-25(27)22-13-5-4-6-14-22;/h4-16,21H,17-18H2,1-3H3;1H
InChIKeyPAJSIPGZTHQFKK-UHFFFAOYSA-N
XLogP1.10
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1-ethylsulfanylethyl benzoate
CID 132576408
1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate
CID 19819121
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride
CID 173359238
2-(2-methylphenyl)acetic acid
CID 67440217
1-phenylethyl benzoate
CID 174857426
[4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate
CID 172574876
[(2S)-pentan-2-yl] benzoate
CID 101019298
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
ethyl benzoate;methoxymethane;propane-1,2-diol
CID 70372869
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of 1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride?
The IUPAC name of 1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride (CID 19819115) is 1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride.
What is the SMILES notation for 1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride?
The canonical SMILES for 1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride is Cc1ccccc1C[NH+](Cc1ccccc1C)C(C)OC(=O)c1ccccc1.[Cl-].
What is the InChIKey of 1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride?
The InChIKey is PAJSIPGZTHQFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2.ClH/c1-19-11-7-9-15-23(19)17-26(18-24-16-10-8-12-20(24)2)21(3)28-25(27)22-13-5-4-6-14-22;/h4-16,21H,17-18H2,1-3H3;1H.
What are the key properties of 1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride?
1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride has a molecular weight of 409.96 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride is sourced from PubChem (CID 19819115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).