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

C28H30N6O2 — CID 46180624

IUPACN'-(2-aminophenyl)-N-[3-(1-phenyltriazol-4-yl)phenyl]octanediamide
SMILESNc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-c2cn(-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)30-22-12-10-11-21(19-22)26-20-34(33-32-26)23-13-4-3-5-14-23/h3-5,8-16,19-20H,1-2,6-7,17-18,29H2,(H,30,35)(H,31,36)
InChIKeyXFBZAGGLERWKQC-UHFFFAOYSA-N
MW482.59 g/mol
LogP5.43
Rot. Bonds11

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

N'-(2-aminophenyl)-N-[3-(1-phenyltriazol-4-yl)phenyl]octanediamide (PubChem CID 46180624) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-(1-phenyltriazol-4-yl)phenyl]octanediamide.

Molecular Properties

Compound NameN'-(2-aminophenyl)-N-[3-(1-phenyltriazol-4-yl)phenyl]octanediamide
PubChem CID46180624
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC NameN'-(2-aminophenyl)-N-[3-(1-phenyltriazol-4-yl)phenyl]octanediamide
SMILESNc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-c2cn(-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)30-22-12-10-11-21(19-22)26-20-34(33-32-26)23-13-4-3-5-14-23/h3-5,8-16,19-20H,1-2,6-7,17-18,29H2,(H,30,35)(H,31,36)
InChIKeyXFBZAGGLERWKQC-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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Related Compounds

Triazole Ligand, 6a
CID 24881257
Triazole Ligand, 6b
CID 24881328
N-(4-phenylphenyl)-2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetamide
CID 134136275
Triazole Ligand, 10a
CID 24881330
Triazole Ligand, 10c
CID 24881331
Triazole Ligand, 12b
CID 24881332
Triazole Ligand, 14a
CID 24881402
Triazole Ligand, 14c
CID 24881403
Triazole Ligand, 6c
CID 24881404
Triazole Ligand, 10b
CID 24881405
Triazole Ligand, 12a
CID 24881407
Triazole Ligand, 12c
CID 24881464

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[3-(1-phenyltriazol-4-yl)phenyl]octanediamide?
The IUPAC name of N'-(2-aminophenyl)-N-[3-(1-phenyltriazol-4-yl)phenyl]octanediamide (CID 46180624) is N'-(2-aminophenyl)-N-[3-(1-phenyltriazol-4-yl)phenyl]octanediamide.
What is the SMILES notation for N'-(2-aminophenyl)-N-[3-(1-phenyltriazol-4-yl)phenyl]octanediamide?
The canonical SMILES for N'-(2-aminophenyl)-N-[3-(1-phenyltriazol-4-yl)phenyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccccc3)nn2)c1.
What is the InChIKey of N'-(2-aminophenyl)-N-[3-(1-phenyltriazol-4-yl)phenyl]octanediamide?
The InChIKey is XFBZAGGLERWKQC-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)30-22-12-10-11-21(19-22)26-20-34(33-32-26)23-13-4-3-5-14-23/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-(1-phenyltriazol-4-yl)phenyl]octanediamide?
N'-(2-aminophenyl)-N-[3-(1-phenyltriazol-4-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-(1-phenyltriazol-4-yl)phenyl]octanediamide is sourced from PubChem (CID 46180624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).