4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide

C24H24ClN5 — CID 121481871

IUPAC4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C24H24ClN5/c25-22-16-19(15-21(17-22)20-7-9-28-10-8-20)2-1-18-3-5-23(6-4-18)29-11-13-30(14-12-29)24(26)27/h1-10,15-17H,11-14H2,(H3,26,27)/b2-1+
InChIKeyMUDCSDZFYFJVTN-OWOJBTEDSA-N
MW417.94 g/mol
LogP4.59
Rot. Bonds4

About 4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide

4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide (PubChem CID 121481871) has the molecular formula C24H24ClN5 and a molecular weight of 417.94 g/mol. Its IUPAC name is 4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide
PubChem CID121481871
Molecular FormulaC24H24ClN5
Molecular Weight417.94 g/mol
Exact Mass417.17
IUPAC Name4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C24H24ClN5/c25-22-16-19(15-21(17-22)20-7-9-28-10-8-20)2-1-18-3-5-23(6-4-18)29-11-13-30(14-12-29)24(26)27/h1-10,15-17H,11-14H2,(H3,26,27)/b2-1+
InChIKeyMUDCSDZFYFJVTN-OWOJBTEDSA-N
XLogP4.59
TPSA69.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide (CID 121481871) is 4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1.
What is the InChIKey of 4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide?
The InChIKey is MUDCSDZFYFJVTN-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H24ClN5/c25-22-16-19(15-21(17-22)20-7-9-28-10-8-20)2-1-18-3-5-23(6-4-18)29-11-13-30(14-12-29)24(26)27/h1-10,15-17H,11-14H2,(H3,26,27)/b2-1+.
What are the key properties of 4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide?
4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide has a molecular weight of 417.94 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine-1-carboximidamide is sourced from PubChem (CID 121481871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).