[1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone

C23H26ClN5O3 — CID 155514097

IUPAC[1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cn(CCCNCc2ccc(Oc3ccc(Cl)cc3)cc2)nn1)N1CCOCC1
InChIInChI=1S/C23H26ClN5O3/c24-19-4-8-21(9-5-19)32-20-6-2-18(3-7-20)16-25-10-1-11-29-17-22(26-27-29)23(30)28-12-14-31-15-13-28/h2-9,17,25H,1,10-16H2
InChIKeyLVWZJWLIXWWJLZ-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.38
Rot. Bonds9

About [1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone

[1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone (PubChem CID 155514097) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is [1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone
PubChem CID155514097
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name[1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cn(CCCNCc2ccc(Oc3ccc(Cl)cc3)cc2)nn1)N1CCOCC1
InChIInChI=1S/C23H26ClN5O3/c24-19-4-8-21(9-5-19)32-20-6-2-18(3-7-20)16-25-10-1-11-29-17-22(26-27-29)23(30)28-12-14-31-15-13-28/h2-9,17,25H,1,10-16H2
InChIKeyLVWZJWLIXWWJLZ-UHFFFAOYSA-N
XLogP3.38
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone (CID 155514097) is [1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone is O=C(c1cn(CCCNCc2ccc(Oc3ccc(Cl)cc3)cc2)nn1)N1CCOCC1.
What is the InChIKey of [1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone?
The InChIKey is LVWZJWLIXWWJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c24-19-4-8-21(9-5-19)32-20-6-2-18(3-7-20)16-25-10-1-11-29-17-22(26-27-29)23(30)28-12-14-31-15-13-28/h2-9,17,25H,1,10-16H2.
What are the key properties of [1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone?
[1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 455.95 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[4-(4-chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155514097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).