3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide

C34H52N2O4 — CID 140998464

IUPAC3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide
SMILESCc1cc(CCC(N)=O)c(CCCCCCc2c(CCC(N)=O)cc(C)c(O)c2C(C)(C)C)c(C(C)(C)C)c1O
InChIInChI=1S/C34H52N2O4/c1-21-19-23(15-17-27(35)37)25(29(31(21)39)33(3,4)5)13-11-9-10-12-14-26-24(16-18-28(36)38)20-22(2)32(40)30(26)34(6,7)8/h19-20,39-40H,9-18H2,1-8H3,(H2,35,37)(H2,36,38)
InChIKeyLICCJNMIZXZXQN-UHFFFAOYSA-N
MW552.80 g/mol
LogP6.49
Rot. Bonds13

About 3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide

3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide (PubChem CID 140998464) has the molecular formula C34H52N2O4 and a molecular weight of 552.80 g/mol. Its IUPAC name is 3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide.

Molecular Properties

Compound Name3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide
PubChem CID140998464
Molecular FormulaC34H52N2O4
Molecular Weight552.80 g/mol
Exact Mass552.39
IUPAC Name3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide
SMILESCc1cc(CCC(N)=O)c(CCCCCCc2c(CCC(N)=O)cc(C)c(O)c2C(C)(C)C)c(C(C)(C)C)c1O
InChIInChI=1S/C34H52N2O4/c1-21-19-23(15-17-27(35)37)25(29(31(21)39)33(3,4)5)13-11-9-10-12-14-26-24(16-18-28(36)38)20-22(2)32(40)30(26)34(6,7)8/h19-20,39-40H,9-18H2,1-8H3,(H2,35,37)(H2,36,38)
InChIKeyLICCJNMIZXZXQN-UHFFFAOYSA-N
XLogP6.49
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide)
CID 90004
1,2-Bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamoyl)hydrazine
CID 61916
N,N'-1,3-Propanediylbis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide)
CID 112321
2,5-Di-tert-butyl-4-(3-oxo-3-piperazin-1-ylpropyl)phenol
CID 749965
4-[4-(3,5-dimethylphenyl)-3-hydroxyphenyl]-N,4-dimethylpentanamide
CID 44431950
6-[4-(3,5-dimethylphenyl)-3-hydroxyphenyl]-N,6-dimethylheptanamide
CID 44431952
2-(4-tert-Butyl-3-hydroxy-2,6-dimethylphenyl)acetamide
CID 20345950
2-(carbamylmethyl)-8-hydroxy-3H-cyclopenta(a)naphthalene
CID 189776
(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctanamide
CID 73355850
3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propanamide
CID 12271476
4-Hydroxy-3,5-di-t-butylphenylacetamide
CID 19417388
3-(1-Hydroxynaphthalen-2-yl)propanamide
CID 129163797

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide?
The IUPAC name of 3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide (CID 140998464) is 3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide.
What is the SMILES notation for 3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide?
The canonical SMILES for 3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide is Cc1cc(CCC(N)=O)c(CCCCCCc2c(CCC(N)=O)cc(C)c(O)c2C(C)(C)C)c(C(C)(C)C)c1O.
What is the InChIKey of 3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide?
The InChIKey is LICCJNMIZXZXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O4/c1-21-19-23(15-17-27(35)37)25(29(31(21)39)33(3,4)5)13-11-9-10-12-14-26-24(16-18-28(36)38)20-22(2)32(40)30(26)34(6,7)8/h19-20,39-40H,9-18H2,1-8H3,(H2,35,37)(H2,36,38).
What are the key properties of 3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide?
3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide has a molecular weight of 552.80 g/mol, XLogP of 6.49, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[6-(3-amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide is sourced from PubChem (CID 140998464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).