3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide

C30H45N3O3 — CID 57152110

IUPAC3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide
SMILESCCCCCCCNC(=O)Nc1ccccc1CNC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H45N3O3/c1-8-9-10-11-14-17-31-28(36)33-25-16-13-12-15-21(25)20-32-27(35)22-18-23(29(2,3)4)26(34)24(19-22)30(5,6)7/h12-13,15-16,18-19,34H,8-11,14,17,20H2,1-7H3,(H,32,35)(H2,31,33,36)
InChIKeyFJMYJMAWAWPWLE-UHFFFAOYSA-N
MW495.71 g/mol
LogP7.01
Rot. Bonds10

About 3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide

3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide (PubChem CID 57152110) has the molecular formula C30H45N3O3 and a molecular weight of 495.71 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide
PubChem CID57152110
Molecular FormulaC30H45N3O3
Molecular Weight495.71 g/mol
Exact Mass495.35
IUPAC Name3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide
SMILESCCCCCCCNC(=O)Nc1ccccc1CNC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H45N3O3/c1-8-9-10-11-14-17-31-28(36)33-25-16-13-12-15-21(25)20-32-27(35)22-18-23(29(2,3)4)26(34)24(19-22)30(5,6)7/h12-13,15-16,18-19,34H,8-11,14,17,20H2,1-7H3,(H,32,35)(H2,31,33,36)
InChIKeyFJMYJMAWAWPWLE-UHFFFAOYSA-N
XLogP7.01
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide?
The IUPAC name of 3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide (CID 57152110) is 3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide is CCCCCCCNC(=O)Nc1ccccc1CNC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide?
The InChIKey is FJMYJMAWAWPWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O3/c1-8-9-10-11-14-17-31-28(36)33-25-16-13-12-15-21(25)20-32-27(35)22-18-23(29(2,3)4)26(34)24(19-22)30(5,6)7/h12-13,15-16,18-19,34H,8-11,14,17,20H2,1-7H3,(H,32,35)(H2,31,33,36).
What are the key properties of 3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide?
3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide has a molecular weight of 495.71 g/mol, XLogP of 7.01, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-[[2-(heptylcarbamoylamino)phenyl]methyl]-4-hydroxybenzamide is sourced from PubChem (CID 57152110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).