N-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide

C17H21ClN2O2 — CID 67921954

IUPACN-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide
SMILESCCCC#CC(=O)NN(C(=O)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C17H21ClN2O2/c1-5-6-7-8-15(21)19-20(17(2,3)4)16(22)13-9-11-14(18)12-10-13/h9-12H,5-6H2,1-4H3,(H,19,21)
InChIKeyPLCYGDATGWIAFQ-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.42
Rot. Bonds2

About N-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide

N-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide (PubChem CID 67921954) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is N-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide.

Molecular Properties

Compound NameN-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide
PubChem CID67921954
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC NameN-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide
SMILESCCCC#CC(=O)NN(C(=O)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C17H21ClN2O2/c1-5-6-7-8-15(21)19-20(17(2,3)4)16(22)13-9-11-14(18)12-10-13/h9-12H,5-6H2,1-4H3,(H,19,21)
InChIKeyPLCYGDATGWIAFQ-UHFFFAOYSA-N
XLogP3.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-tert-butyl-N'-(4-chlorobenzoyl)-4-ethylbenzohydrazide;trihydrochloride
CID 70294476
N'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide
CID 67922174
N-tert-butyl-N',4-dichlorobenzohydrazide
CID 57207833
N'-tert-butyl-3,5-dichloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 23164437
N-tert-butyl-4-chloro-N'-(cyclopentanecarbonyl)benzohydrazide
CID 67921959
N'-tert-butyl-N'-(4-chlorobenzoyl)-3-methylbenzohydrazide
CID 23164401
N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride
CID 173294617
N-tert-butyl-N'-hept-3-ynoyl-3-methylbenzohydrazide
CID 67921953
N-(2-tert-butylpentyl)-4-chlorobenzamide
CID 123715047
N-tert-butyl-2-chloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 14626547
1-butyl-3-[tert-butyl-(3,5-dichlorobenzoyl)amino]urea
CID 134125384
N'-tert-butyl-4-chloro-N'-heptanoylbenzohydrazide
CID 67921777

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide?
The IUPAC name of N-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide (CID 67921954) is N-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide.
What is the SMILES notation for N-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide?
The canonical SMILES for N-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide is CCCC#CC(=O)NN(C(=O)c1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide?
The InChIKey is PLCYGDATGWIAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-5-6-7-8-15(21)19-20(17(2,3)4)16(22)13-9-11-14(18)12-10-13/h9-12H,5-6H2,1-4H3,(H,19,21).
What are the key properties of N-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide?
N-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide has a molecular weight of 320.82 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-chloro-N'-hex-2-ynoylbenzohydrazide is sourced from PubChem (CID 67921954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).