3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

C20H23N5O2 — CID 655830

IUPAC3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCn3nnc4ccccc43)CC2)cc1
InChIInChI=1S/C20H23N5O2/c1-27-17-8-6-16(7-9-17)23-12-14-24(15-13-23)20(26)10-11-25-19-5-3-2-4-18(19)21-22-25/h2-9H,10-15H2,1H3
InChIKeyVOOJGSHYFOWEOV-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.18
Rot. Bonds5

About 3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 655830) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID655830
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCn3nnc4ccccc43)CC2)cc1
InChIInChI=1S/C20H23N5O2/c1-27-17-8-6-16(7-9-17)23-12-14-24(15-13-23)20(26)10-11-25-19-5-3-2-4-18(19)21-22-25/h2-9H,10-15H2,1H3
InChIKeyVOOJGSHYFOWEOV-UHFFFAOYSA-N
XLogP2.18
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 655830) is 3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccc(N2CCN(C(=O)CCn3nnc4ccccc43)CC2)cc1.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is VOOJGSHYFOWEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-27-17-8-6-16(7-9-17)23-12-14-24(15-13-23)20(26)10-11-25-19-5-3-2-4-18(19)21-22-25/h2-9H,10-15H2,1H3.
What are the key properties of 3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 365.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 655830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).