N-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide

C29H33N5O — CID 44819874

IUPACN-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide
SMILESO=C(CCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C29H33N5O/c35-29(31-27-17-10-9-15-25(27)21-24-13-6-5-7-14-24)18-8-3-1-2-4-11-20-34-23-28(32-33-34)26-16-12-19-30-22-26/h5-7,9-10,12-17,19,22-23H,1-4,8,11,18,20-21H2,(H,31,35)
InChIKeyXHHLVDUXDKULFK-UHFFFAOYSA-N
MW467.62 g/mol
LogP6.30
Rot. Bonds13

About N-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide

N-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide (PubChem CID 44819874) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is N-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide.

Molecular Properties

Compound NameN-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide
PubChem CID44819874
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC NameN-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide
SMILESO=C(CCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C29H33N5O/c35-29(31-27-17-10-9-15-25(27)21-24-13-6-5-7-14-24)18-8-3-1-2-4-11-20-34-23-28(32-33-34)26-16-12-19-30-22-26/h5-7,9-10,12-17,19,22-23H,1-4,8,11,18,20-21H2,(H,31,35)
InChIKeyXHHLVDUXDKULFK-UHFFFAOYSA-N
XLogP6.30
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)-N-{5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}propanamide
CID 10172738
4,4-Diphenyl-N-(pyridin-3-yl)-butyramide
CID 11976417
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
N-(6-phenyl-3-pyridinyl)-2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetamide
CID 134141860
Triazole Ligand, 10a
CID 24881330
Triazole Ligand, 10c
CID 24881331
Triazole Ligand, 14a
CID 24881402
Triazole Ligand, 14c
CID 24881403
Triazole Ligand, 6c
CID 24881404
Triazole Ligand, 10b
CID 24881405

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide?
The IUPAC name of N-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide (CID 44819874) is N-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide.
What is the SMILES notation for N-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide?
The canonical SMILES for N-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide is O=C(CCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of N-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide?
The InChIKey is XHHLVDUXDKULFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O/c35-29(31-27-17-10-9-15-25(27)21-24-13-6-5-7-14-24)18-8-3-1-2-4-11-20-34-23-28(32-33-34)26-16-12-19-30-22-26/h5-7,9-10,12-17,19,22-23H,1-4,8,11,18,20-21H2,(H,31,35).
What are the key properties of N-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide?
N-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide has a molecular weight of 467.62 g/mol, XLogP of 6.30, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide is sourced from PubChem (CID 44819874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).