N'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide

C23H30FN3O2 — CID 45255100

IUPACN'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide
SMILESCC(C)(C)c1ccc(NC(=O)CCCCCC(=O)Nc2ccc(F)cc2)c(N)c1
InChIInChI=1S/C23H30FN3O2/c1-23(2,3)16-9-14-20(19(25)15-16)27-22(29)8-6-4-5-7-21(28)26-18-12-10-17(24)11-13-18/h9-15H,4-8,25H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyOHSMNGIUDTYJSN-UHFFFAOYSA-N
MW399.51 g/mol
LogP5.23
Rot. Bonds8

About N'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide

N'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide (PubChem CID 45255100) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is N'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide.

Molecular Properties

Compound NameN'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide
PubChem CID45255100
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC NameN'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide
SMILESCC(C)(C)c1ccc(NC(=O)CCCCCC(=O)Nc2ccc(F)cc2)c(N)c1
InChIInChI=1S/C23H30FN3O2/c1-23(2,3)16-9-14-20(19(25)15-16)27-22(29)8-6-4-5-7-21(28)26-18-12-10-17(24)11-13-18/h9-15H,4-8,25H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyOHSMNGIUDTYJSN-UHFFFAOYSA-N
XLogP5.23
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide?
The IUPAC name of N'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide (CID 45255100) is N'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide.
What is the SMILES notation for N'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide?
The canonical SMILES for N'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide is CC(C)(C)c1ccc(NC(=O)CCCCCC(=O)Nc2ccc(F)cc2)c(N)c1.
What is the InChIKey of N'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide?
The InChIKey is OHSMNGIUDTYJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-23(2,3)16-9-14-20(19(25)15-16)27-22(29)8-6-4-5-7-21(28)26-18-12-10-17(24)11-13-18/h9-15H,4-8,25H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of N'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide?
N'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide has a molecular weight of 399.51 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide is sourced from PubChem (CID 45255100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).