N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide

C34H46F2N6O2 — CID 76730224

IUPACN-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
SMILESCC(C)(C)CCC(c1ccc(C(=O)NCC(N)=NN)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C34H46F2N6O2/c1-32(2,3)14-13-27(21-7-9-22(10-8-21)30(43)39-20-28(37)41-38)42-31(44)29(23-17-25(35)19-26(36)18-23)40-34(42)15-11-24(12-16-34)33(4,5)6/h7-10,17-19,24,27H,11-16,20,38H2,1-6H3,(H2,37,41)(H,39,43)
InChIKeyYCTNVDQKCVADJB-UHFFFAOYSA-N
MW608.78 g/mol
LogP6.06
Rot. Bonds8

About N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide

N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide (PubChem CID 76730224) has the molecular formula C34H46F2N6O2 and a molecular weight of 608.78 g/mol. Its IUPAC name is N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
PubChem CID76730224
Molecular FormulaC34H46F2N6O2
Molecular Weight608.78 g/mol
Exact Mass608.37
IUPAC NameN-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
SMILESCC(C)(C)CCC(c1ccc(C(=O)NCC(N)=NN)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C34H46F2N6O2/c1-32(2,3)14-13-27(21-7-9-22(10-8-21)30(43)39-20-28(37)41-38)42-31(44)29(23-17-25(35)19-26(36)18-23)40-34(42)15-11-24(12-16-34)33(4,5)6/h7-10,17-19,24,27H,11-16,20,38H2,1-6H3,(H2,37,41)(H,39,43)
InChIKeyYCTNVDQKCVADJB-UHFFFAOYSA-N
XLogP6.06
TPSA126.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
The IUPAC name of N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide (CID 76730224) is N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide.
What is the SMILES notation for N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
The canonical SMILES for N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide is CC(C)(C)CCC(c1ccc(C(=O)NCC(N)=NN)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
The InChIKey is YCTNVDQKCVADJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F2N6O2/c1-32(2,3)14-13-27(21-7-9-22(10-8-21)30(43)39-20-28(37)41-38)42-31(44)29(23-17-25(35)19-26(36)18-23)40-34(42)15-11-24(12-16-34)33(4,5)6/h7-10,17-19,24,27H,11-16,20,38H2,1-6H3,(H2,37,41)(H,39,43).
What are the key properties of N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide has a molecular weight of 608.78 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide is sourced from PubChem (CID 76730224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).