N-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride

C22H29Cl3N2O2 — CID 70294631

IUPACN-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride
SMILESC=Cc1cccc(C(=O)N(NC(=O)c2ccc(CC)cc2)C(C)(C)C)c1.Cl.Cl.Cl
InChIInChI=1S/C22H26N2O2.3ClH/c1-6-16-11-13-18(14-12-16)20(25)23-24(22(3,4)5)21(26)19-10-8-9-17(7-2)15-19;;;/h7-15H,2,6H2,1,3-5H3,(H,23,25);3*1H
InChIKeyWIRARBKQUIJOBP-UHFFFAOYSA-N
MW459.85 g/mol
LogP5.74
Rot. Bonds4

About N-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride

N-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride (PubChem CID 70294631) has the molecular formula C22H29Cl3N2O2 and a molecular weight of 459.85 g/mol. Its IUPAC name is N-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride.

Molecular Properties

Compound NameN-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride
PubChem CID70294631
Molecular FormulaC22H29Cl3N2O2
Molecular Weight459.85 g/mol
Exact Mass458.13
IUPAC NameN-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride
SMILESC=Cc1cccc(C(=O)N(NC(=O)c2ccc(CC)cc2)C(C)(C)C)c1.Cl.Cl.Cl
InChIInChI=1S/C22H26N2O2.3ClH/c1-6-16-11-13-18(14-12-16)20(25)23-24(22(3,4)5)21(26)19-10-8-9-17(7-2)15-19;;;/h7-15H,2,6H2,1,3-5H3,(H,23,25);3*1H
InChIKeyWIRARBKQUIJOBP-UHFFFAOYSA-N
XLogP5.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.85
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-tert-butyl-N'-(4-chlorobenzoyl)-4-ethylbenzohydrazide;trihydrochloride
CID 70294476
N-tert-butyl-3-methyl-N'-(4-prop-2-enoxybenzoyl)benzohydrazide
CID 70427476
N'-tert-butyl-N'-(4-ethylbenzoyl)pyrimidine-2-carbohydrazide
CID 67934022
N-tert-butyl-N'-(4-tert-butylbenzoyl)-3-methylbenzohydrazide
CID 70427413
N-tert-butyl-2,4-dichloro-N'-(4-ethylbenzoyl)benzohydrazide
CID 70428217
N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide;furan
CID 89310943
N'-but-3-enoyl-N-tert-butyl-3-fluorobenzohydrazide
CID 67922185
N'-benzoyl-N-tert-butyl-3,4-dimethoxybenzohydrazide
CID 23276721
N'-tert-butyl-N'-(cyclobutanecarbonyl)-4-ethylbenzohydrazide
CID 102122876
N-tert-butyl-N'-(4-chlorobenzoyl)-3-methoxybenzohydrazide
CID 19368031
N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride
CID 173294617
N-tert-butyl-N'-propanoylbenzohydrazide
CID 57065241

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride?
The IUPAC name of N-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride (CID 70294631) is N-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride.
What is the SMILES notation for N-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride?
The canonical SMILES for N-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride is C=Cc1cccc(C(=O)N(NC(=O)c2ccc(CC)cc2)C(C)(C)C)c1.Cl.Cl.Cl.
What is the InChIKey of N-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride?
The InChIKey is WIRARBKQUIJOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2.3ClH/c1-6-16-11-13-18(14-12-16)20(25)23-24(22(3,4)5)21(26)19-10-8-9-17(7-2)15-19;;;/h7-15H,2,6H2,1,3-5H3,(H,23,25);3*1H.
What are the key properties of N-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride?
N-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride has a molecular weight of 459.85 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-ethenyl-N'-(4-ethylbenzoyl)benzohydrazide;trihydrochloride is sourced from PubChem (CID 70294631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).