N'-(2-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide

C28H30N6O2 — CID 46881225

IUPACN'-(2-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide
SMILESNc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1
InChIInChI=1S/C28H30N6O2/c29-24-15-8-9-16-25(24)31-28(36)18-7-2-1-6-17-27(35)30-22-13-10-14-23(19-22)34-20-26(32-33-34)21-11-4-3-5-12-21/h3-5,8-16,19-20H,1-2,6-7,17-18,29H2,(H,30,35)(H,31,36)
InChIKeyOWCOYDWONSDUKN-UHFFFAOYSA-N
MW482.59 g/mol
LogP5.43
Rot. Bonds11

About N'-(2-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide

N'-(2-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide (PubChem CID 46881225) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide.

Molecular Properties

Compound NameN'-(2-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide
PubChem CID46881225
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC NameN'-(2-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide
SMILESNc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1
InChIInChI=1S/C28H30N6O2/c29-24-15-8-9-16-25(24)31-28(36)18-7-2-1-6-17-27(35)30-22-13-10-14-23(19-22)34-20-26(32-33-34)21-11-4-3-5-12-21/h3-5,8-16,19-20H,1-2,6-7,17-18,29H2,(H,30,35)(H,31,36)
InChIKeyOWCOYDWONSDUKN-UHFFFAOYSA-N
XLogP5.43
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide?
The IUPAC name of N'-(2-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide (CID 46881225) is N'-(2-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide.
What is the SMILES notation for N'-(2-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide?
The canonical SMILES for N'-(2-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1.
What is the InChIKey of N'-(2-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide?
The InChIKey is OWCOYDWONSDUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c29-24-15-8-9-16-25(24)31-28(36)18-7-2-1-6-17-27(35)30-22-13-10-14-23(19-22)34-20-26(32-33-34)21-11-4-3-5-12-21/h3-5,8-16,19-20H,1-2,6-7,17-18,29H2,(H,30,35)(H,31,36).
What are the key properties of N'-(2-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide?
N'-(2-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide has a molecular weight of 482.59 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminophenyl)-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide is sourced from PubChem (CID 46881225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).