N-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide

C42H68N2O4 — CID 175225482

IUPACN-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide
SMILESCC(C)(C)c1cc(CCCC(=O)N(CCCCCCN)C(=O)CCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C42H68N2O4/c1-39(2,3)31-25-29(26-32(37(31)47)40(4,5)6)19-17-21-35(45)44(24-16-14-13-15-23-43)36(46)22-18-20-30-27-33(41(7,8)9)38(48)34(28-30)42(10,11)12/h25-28,47-48H,13-24,43H2,1-12H3
InChIKeyJCKUDBSYINABGI-UHFFFAOYSA-N
MW665.02 g/mol
LogP9.51
Rot. Bonds14

About N-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide

N-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide (PubChem CID 175225482) has the molecular formula C42H68N2O4 and a molecular weight of 665.02 g/mol. Its IUPAC name is N-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide.

Molecular Properties

Compound NameN-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide
PubChem CID175225482
Molecular FormulaC42H68N2O4
Molecular Weight665.02 g/mol
Exact Mass664.52
IUPAC NameN-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide
SMILESCC(C)(C)c1cc(CCCC(=O)N(CCCCCCN)C(=O)CCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C42H68N2O4/c1-39(2,3)31-25-29(26-32(37(31)47)40(4,5)6)19-17-21-35(45)44(24-16-14-13-15-23-43)36(46)22-18-20-30-27-33(41(7,8)9)38(48)34(28-30)42(10,11)12/h25-28,47-48H,13-24,43H2,1-12H3
InChIKeyJCKUDBSYINABGI-UHFFFAOYSA-N
XLogP9.51
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.02
LogP ≤ 59.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
4-(3,5-ditert-butyl-4-hydroxyphenyl)butanehydrazide
CID 139839199
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-pentylpropanehydrazide
CID 139821998
[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 19968743
10-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]decanedihydrazide
CID 87705339
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
4-butyl-2,6-ditert-butylphenol
CID 158079570
2,6-ditert-butyl-4-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]hydrazinyl]oxypropyl]phenol
CID 118002642
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate
CID 3909668
N-tert-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-hydroxyethyl)propanamide
CID 21199806

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide?
The IUPAC name of N-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide (CID 175225482) is N-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide.
What is the SMILES notation for N-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide?
The canonical SMILES for N-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide is CC(C)(C)c1cc(CCCC(=O)N(CCCCCCN)C(=O)CCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide?
The InChIKey is JCKUDBSYINABGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N2O4/c1-39(2,3)31-25-29(26-32(37(31)47)40(4,5)6)19-17-21-35(45)44(24-16-14-13-15-23-43)36(46)22-18-20-30-27-33(41(7,8)9)38(48)34(28-30)42(10,11)12/h25-28,47-48H,13-24,43H2,1-12H3.
What are the key properties of N-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide?
N-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide has a molecular weight of 665.02 g/mol, XLogP of 9.51, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide is sourced from PubChem (CID 175225482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).