4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide

C24H31ClN4O2 — CID 111808590

IUPAC4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1cccc(COC2CCOCC2)c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H31ClN4O2/c25-21-4-6-22(7-5-21)28-10-12-29(13-11-28)24(26)27-17-19-2-1-3-20(16-19)18-31-23-8-14-30-15-9-23/h1-7,16,23H,8-15,17-18H2,(H2,26,27)
InChIKeyUOEWCUASVYXTHI-UHFFFAOYSA-N
MW442.99 g/mol
LogP3.67
Rot. Bonds6

About 4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide

4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 111808590) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID111808590
Molecular FormulaC24H31ClN4O2
Molecular Weight442.99 g/mol
Exact Mass442.21
IUPAC Name4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1cccc(COC2CCOCC2)c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H31ClN4O2/c25-21-4-6-22(7-5-21)28-10-12-29(13-11-28)24(26)27-17-19-2-1-3-20(16-19)18-31-23-8-14-30-15-9-23/h1-7,16,23H,8-15,17-18H2,(H2,26,27)
InChIKeyUOEWCUASVYXTHI-UHFFFAOYSA-N
XLogP3.67
TPSA63.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide (CID 111808590) is 4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide is N/C(=N\Cc1cccc(COC2CCOCC2)c1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is UOEWCUASVYXTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O2/c25-21-4-6-22(7-5-21)28-10-12-29(13-11-28)24(26)27-17-19-2-1-3-20(16-19)18-31-23-8-14-30-15-9-23/h1-7,16,23H,8-15,17-18H2,(H2,26,27).
What are the key properties of 4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 442.99 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111808590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).