[1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone

C22H23ClN4O — CID 70546711

IUPAC[1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)C1CNCCN1N1C=NC2CCCc3cccc1c32
InChIInChI=1S/C22H23ClN4O/c23-17-9-7-16(8-10-17)22(28)20-13-24-11-12-26(20)27-14-25-18-5-1-3-15-4-2-6-19(27)21(15)18/h2,4,6-10,14,18,20,24H,1,3,5,11-13H2
InChIKeyUIPHOTWUQODINU-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.64
Rot. Bonds3

About [1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone

[1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone (PubChem CID 70546711) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is [1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone
PubChem CID70546711
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name[1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)C1CNCCN1N1C=NC2CCCc3cccc1c32
InChIInChI=1S/C22H23ClN4O/c23-17-9-7-16(8-10-17)22(28)20-13-24-11-12-26(20)27-14-25-18-5-1-3-15-4-2-6-19(27)21(15)18/h2,4,6-10,14,18,20,24H,1,3,5,11-13H2
InChIKeyUIPHOTWUQODINU-UHFFFAOYSA-N
XLogP3.64
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone (CID 70546711) is [1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone is O=C(c1ccc(Cl)cc1)C1CNCCN1N1C=NC2CCCc3cccc1c32.
What is the InChIKey of [1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone?
The InChIKey is UIPHOTWUQODINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c23-17-9-7-16(8-10-17)22(28)20-13-24-11-12-26(20)27-14-25-18-5-1-3-15-4-2-6-19(27)21(15)18/h2,4,6-10,14,18,20,24H,1,3,5,11-13H2.
What are the key properties of [1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone?
[1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone has a molecular weight of 394.91 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 70546711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).