2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide

C26H26ClN5O — CID 156906977

IUPAC2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESO=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C26H26ClN5O/c27-21-8-6-7-20(17-21)18-31(23-13-11-22(12-14-23)30-15-4-1-5-16-30)26(33)19-32-25-10-3-2-9-24(25)28-29-32/h2-3,6-14,17H,1,4-5,15-16,18-19H2
InChIKeyQVNRSGLDLIUOBK-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.31
Rot. Bonds6

About 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide

2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 156906977) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID156906977
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC Name2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESO=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C26H26ClN5O/c27-21-8-6-7-20(17-21)18-31(23-13-11-22(12-14-23)30-15-4-1-5-16-30)26(33)19-32-25-10-3-2-9-24(25)28-29-32/h2-3,6-14,17H,1,4-5,15-16,18-19H2
InChIKeyQVNRSGLDLIUOBK-UHFFFAOYSA-N
XLogP5.31
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide (CID 156906977) is 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide is O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is QVNRSGLDLIUOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O/c27-21-8-6-7-20(17-21)18-31(23-13-11-22(12-14-23)30-15-4-1-5-16-30)26(33)19-32-25-10-3-2-9-24(25)28-29-32/h2-3,6-14,17H,1,4-5,15-16,18-19H2.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide?
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 459.98 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 156906977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).