N-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide

C17H22N2O2 — CID 67921840

IUPACN-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide
SMILESCC#CCC(=O)NN(C(=O)c1cccc(C)c1)C(C)(C)C
InChIInChI=1S/C17H22N2O2/c1-6-7-11-15(20)18-19(17(3,4)5)16(21)14-10-8-9-13(2)12-14/h8-10,12H,11H2,1-5H3,(H,18,20)
InChIKeyWRFRIXYBPYBWDU-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.68
Rot. Bonds2

About N-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide

N-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide (PubChem CID 67921840) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is N-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide.

Molecular Properties

Compound NameN-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide
PubChem CID67921840
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC NameN-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide
SMILESCC#CCC(=O)NN(C(=O)c1cccc(C)c1)C(C)(C)C
InChIInChI=1S/C17H22N2O2/c1-6-7-11-15(20)18-19(17(3,4)5)16(21)14-10-8-9-13(2)12-14/h8-10,12H,11H2,1-5H3,(H,18,20)
InChIKeyWRFRIXYBPYBWDU-UHFFFAOYSA-N
XLogP2.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.68
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'-hept-3-ynoyl-3-methylbenzohydrazide
CID 67921953
N'-tert-butyl-3,5-dimethyl-N'-(3-methylbenzoyl)benzohydrazide
CID 70428537
N-tert-butyl-N'-(4-tert-butylbenzoyl)-3-methylbenzohydrazide
CID 70427413
N'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide
CID 15452007
N'-tert-butyl-N'-(4-chlorobenzoyl)-3-methylbenzohydrazide
CID 23164401
N-tert-butyl-3-methyl-N'-(4-prop-2-enoxybenzoyl)benzohydrazide
CID 70427476
(1E)-N'-tert-butyl-N'-(3-methylbenzoyl)cyclooctene-1-carbohydrazide
CID 88511224
N-tert-butyl-3-methyl-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 70427497
N-tert-butyl-3-fluoro-N'-non-5-ynoylbenzohydrazide
CID 67921828
3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide
CID 67899302
N'-tert-butyl-2,4-dimethyl-N'-(3-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-carbohydrazide
CID 42600481
N-butyl-N'-(4-tert-butylbenzoyl)-3-methylbenzohydrazide
CID 67935788

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide?
The IUPAC name of N-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide (CID 67921840) is N-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide.
What is the SMILES notation for N-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide?
The canonical SMILES for N-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide is CC#CCC(=O)NN(C(=O)c1cccc(C)c1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide?
The InChIKey is WRFRIXYBPYBWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-6-7-11-15(20)18-19(17(3,4)5)16(21)14-10-8-9-13(2)12-14/h8-10,12H,11H2,1-5H3,(H,18,20).
What are the key properties of N-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide?
N-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide has a molecular weight of 286.38 g/mol, XLogP of 2.68, 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-methyl-N'-pent-3-ynoylbenzohydrazide is sourced from PubChem (CID 67921840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).