N-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide

C46H72N6O4 — CID 136690944

IUPACN-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cc(C(C)(C)C)cc(/C=N/CC/N=C/c3cc(C(C)(C)C)cc(CN4CCC(C(=O)NC(C)(C)C)CC4)c3O)c2O)CC1
InChIInChI=1S/C46H72N6O4/c1-43(2,3)37-23-33(39(53)35(25-37)29-51-19-13-31(14-20-51)41(55)49-45(7,8)9)27-47-17-18-48-28-34-24-38(44(4,5)6)26-36(40(34)54)30-52-21-15-32(16-22-52)42(56)50-46(10,11)12/h23-28,31-32,53-54H,13-22,29-30H2,1-12H3,(H,49,55)(H,50,56)/b47-27+,48-28+
InChIKeyKNKMKCKYDMMMHR-KKSZLVDWSA-N
MW773.12 g/mol
LogP7.48
Rot. Bonds11

About N-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide

N-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide (PubChem CID 136690944) has the molecular formula C46H72N6O4 and a molecular weight of 773.12 g/mol. Its IUPAC name is N-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide
PubChem CID136690944
Molecular FormulaC46H72N6O4
Molecular Weight773.12 g/mol
Exact Mass772.56
IUPAC NameN-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cc(C(C)(C)C)cc(/C=N/CC/N=C/c3cc(C(C)(C)C)cc(CN4CCC(C(=O)NC(C)(C)C)CC4)c3O)c2O)CC1
InChIInChI=1S/C46H72N6O4/c1-43(2,3)37-23-33(39(53)35(25-37)29-51-19-13-31(14-20-51)41(55)49-45(7,8)9)27-47-17-18-48-28-34-24-38(44(4,5)6)26-36(40(34)54)30-52-21-15-32(16-22-52)42(56)50-46(10,11)12/h23-28,31-32,53-54H,13-22,29-30H2,1-12H3,(H,49,55)(H,50,56)/b47-27+,48-28+
InChIKeyKNKMKCKYDMMMHR-KKSZLVDWSA-N
XLogP7.48
TPSA129.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.12
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 795625
3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde
CID 101423971
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
N-tert-butyl-1-(3-methylbutyl)piperidine-4-carboxamide
CID 51362667
N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide
CID 131736801
4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid
CID 142541293
N-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249339
4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol
CID 70481407
4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid
CID 140659315
N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076504
4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride
CID 70481406
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
CID 136835563

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide (CID 136690944) is N-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide is CC(C)(C)NC(=O)C1CCN(Cc2cc(C(C)(C)C)cc(/C=N/CC/N=C/c3cc(C(C)(C)C)cc(CN4CCC(C(=O)NC(C)(C)C)CC4)c3O)c2O)CC1.
What is the InChIKey of N-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide?
The InChIKey is KNKMKCKYDMMMHR-KKSZLVDWSA-N. The full InChI is InChI=1S/C46H72N6O4/c1-43(2,3)37-23-33(39(53)35(25-37)29-51-19-13-31(14-20-51)41(55)49-45(7,8)9)27-47-17-18-48-28-34-24-38(44(4,5)6)26-36(40(34)54)30-52-21-15-32(16-22-52)42(56)50-46(10,11)12/h23-28,31-32,53-54H,13-22,29-30H2,1-12H3,(H,49,55)(H,50,56)/b47-27+,48-28+.
What are the key properties of N-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide?
N-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide has a molecular weight of 773.12 g/mol, XLogP of 7.48, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 136690944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).