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

C25H24ClN5O2 — CID 156906976

IUPAC2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESO=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H24ClN5O2/c26-20-5-3-4-19(16-20)17-30(22-10-8-21(9-11-22)29-12-14-33-15-13-29)25(32)18-31-24-7-2-1-6-23(24)27-28-31/h1-11,16H,12-15,17-18H2
InChIKeyZZVHWWZEQBNVHQ-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.15
Rot. Bonds6

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

2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 156906976) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID156906976
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC Name2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESO=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H24ClN5O2/c26-20-5-3-4-19(16-20)17-30(22-10-8-21(9-11-22)29-12-14-33-15-13-29)25(32)18-31-24-7-2-1-6-23(24)27-28-31/h1-11,16H,12-15,17-18H2
InChIKeyZZVHWWZEQBNVHQ-UHFFFAOYSA-N
XLogP4.15
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 156906976) is 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)acetamide is O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is ZZVHWWZEQBNVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c26-20-5-3-4-19(16-20)17-30(22-10-8-21(9-11-22)29-12-14-33-15-13-29)25(32)18-31-24-7-2-1-6-23(24)27-28-31/h1-11,16H,12-15,17-18H2.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 461.95 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 156906976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).