1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide

C33H52N4O4 — CID 139030894

IUPAC1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide
SMILESCC(C)(C)c1cc(CN(N)C(=O)CC(=O)N(N)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H52N4O4/c1-30(2,3)22-13-20(28(40)24(15-22)32(7,8)9)18-36(34)26(38)17-27(39)37(35)19-21-14-23(31(4,5)6)16-25(29(21)41)33(10,11)12/h13-16,40-41H,17-19,34-35H2,1-12H3
InChIKeySHPUKVYFYHRQQH-UHFFFAOYSA-N
MW568.80 g/mol
LogP5.78
Rot. Bonds6

About 1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide

1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide (PubChem CID 139030894) has the molecular formula C33H52N4O4 and a molecular weight of 568.80 g/mol. Its IUPAC name is 1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide.

Molecular Properties

Compound Name1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide
PubChem CID139030894
Molecular FormulaC33H52N4O4
Molecular Weight568.80 g/mol
Exact Mass568.40
IUPAC Name1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide
SMILESCC(C)(C)c1cc(CN(N)C(=O)CC(=O)N(N)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H52N4O4/c1-30(2,3)22-13-20(28(40)24(15-22)32(7,8)9)18-36(34)26(38)17-27(39)37(35)19-21-14-23(31(4,5)6)16-25(29(21)41)33(10,11)12/h13-16,40-41H,17-19,34-35H2,1-12H3
InChIKeySHPUKVYFYHRQQH-UHFFFAOYSA-N
XLogP5.78
TPSA133.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate
CID 102146107
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium
CID 5241995
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
CID 174910765
CID 172523914
CID 172523914
2-[[bis[3-(dimethylamino)propyl]amino]methyl]-4,6-ditert-butylphenol
CID 30981664
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol
CID 102048603
carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate
CID 88806168
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
CID 174722916
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol;fluorophosphonous acid
CID 87776014
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide?
The IUPAC name of 1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide (CID 139030894) is 1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide.
What is the SMILES notation for 1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide?
The canonical SMILES for 1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide is CC(C)(C)c1cc(CN(N)C(=O)CC(=O)N(N)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide?
The InChIKey is SHPUKVYFYHRQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N4O4/c1-30(2,3)22-13-20(28(40)24(15-22)32(7,8)9)18-36(34)26(38)17-27(39)37(35)19-21-14-23(31(4,5)6)16-25(29(21)41)33(10,11)12/h13-16,40-41H,17-19,34-35H2,1-12H3.
What are the key properties of 1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide?
1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide has a molecular weight of 568.80 g/mol, XLogP of 5.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide is sourced from PubChem (CID 139030894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).