N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride

C18H20Cl6N2O2 — CID 173294617

IUPACN-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride
SMILESCC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)c(Cl)c1.Cl.Cl.Cl
InChIInChI=1S/C18H17Cl3N2O2.3ClH/c1-18(2,3)23(17(25)12-6-9-14(20)15(21)10-12)22-16(24)11-4-7-13(19)8-5-11;;;/h4-10H,1-3H3,(H,22,24);3*1H
InChIKeyBYQGFXASKFZDJQ-UHFFFAOYSA-N
MW509.09 g/mol
LogP6.50
Rot. Bonds2

About N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride

N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride (PubChem CID 173294617) has the molecular formula C18H20Cl6N2O2 and a molecular weight of 509.09 g/mol. Its IUPAC name is N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride.

Molecular Properties

Compound NameN-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride
PubChem CID173294617
Molecular FormulaC18H20Cl6N2O2
Molecular Weight509.09 g/mol
Exact Mass505.97
IUPAC NameN-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride
SMILESCC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)c(Cl)c1.Cl.Cl.Cl
InChIInChI=1S/C18H17Cl3N2O2.3ClH/c1-18(2,3)23(17(25)12-6-9-14(20)15(21)10-12)22-16(24)11-4-7-13(19)8-5-11;;;/h4-10H,1-3H3,(H,22,24);3*1H
InChIKeyBYQGFXASKFZDJQ-UHFFFAOYSA-N
XLogP6.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.09
LogP ≤ 56.50
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-3,5-dichloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 23164437
N'-tert-butyl-N'-(4-chlorobenzoyl)-4-ethylbenzohydrazide;trihydrochloride
CID 70294476
N-tert-butyl-N'-(3,4-dichlorobenzoyl)furan-3-carbohydrazide
CID 23200652
N-tert-butyl-2-chloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 14626547
N-tert-butyl-N'-(4-chlorobenzoyl)-3-methoxybenzohydrazide
CID 19368031
N-tert-butyl-2,5-dichloro-N'-(4-trimethylsilylbenzoyl)benzohydrazide
CID 67913113
N'-tert-butyl-N'-(4-chlorobenzoyl)-3-methylbenzohydrazide
CID 23164401
N-tert-butyl-N'-(3,4-dichlorobenzoyl)thiophene-2-carbohydrazide
CID 57002219
N-tert-butyl-N',4-dichlorobenzohydrazide
CID 57207833
N-tert-butyl-3,5-dichloro-N'-[4-(1-hydroxyethyl)benzoyl]benzohydrazide
CID 134101828
N-tert-butyl-2,4-dichloro-N'-(4-ethylbenzoyl)benzohydrazide
CID 70428217
[tert-butyl-[(4-chlorobenzoyl)amino]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate
CID 3764164

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride?
The IUPAC name of N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride (CID 173294617) is N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride.
What is the SMILES notation for N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride?
The canonical SMILES for N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride is CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)c(Cl)c1.Cl.Cl.Cl.
What is the InChIKey of N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride?
The InChIKey is BYQGFXASKFZDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N2O2.3ClH/c1-18(2,3)23(17(25)12-6-9-14(20)15(21)10-12)22-16(24)11-4-7-13(19)8-5-11;;;/h4-10H,1-3H3,(H,22,24);3*1H.
What are the key properties of N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride?
N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride has a molecular weight of 509.09 g/mol, XLogP of 6.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride is sourced from PubChem (CID 173294617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).