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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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).