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

C23H25ClN6 — CID 121481891

IUPAC4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C23H25ClN6/c24-21-14-19(13-20(15-21)16-28-8-7-27-17-28)2-1-18-3-5-22(6-4-18)29-9-11-30(12-10-29)23(25)26/h1-8,13-15,17H,9-12,16H2,(H3,25,26)/b2-1+
InChIKeyLEYMDIOZOMLNOX-OWOJBTEDSA-N
MW420.95 g/mol
LogP3.77
Rot. Bonds5

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

4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carboximidamide (PubChem CID 121481891) has the molecular formula C23H25ClN6 and a molecular weight of 420.95 g/mol. Its IUPAC name is 4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carboximidamide
PubChem CID121481891
Molecular FormulaC23H25ClN6
Molecular Weight420.95 g/mol
Exact Mass420.18
IUPAC Name4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C23H25ClN6/c24-21-14-19(13-20(15-21)16-28-8-7-27-17-28)2-1-18-3-5-22(6-4-18)29-9-11-30(12-10-29)23(25)26/h1-8,13-15,17H,9-12,16H2,(H3,25,26)/b2-1+
InChIKeyLEYMDIOZOMLNOX-OWOJBTEDSA-N
XLogP3.77
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carboximidamide (CID 121481891) is 4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1.
What is the InChIKey of 4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carboximidamide?
The InChIKey is LEYMDIOZOMLNOX-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H25ClN6/c24-21-14-19(13-20(15-21)16-28-8-7-27-17-28)2-1-18-3-5-22(6-4-18)29-9-11-30(12-10-29)23(25)26/h1-8,13-15,17H,9-12,16H2,(H3,25,26)/b2-1+.
What are the key properties of 4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carboximidamide?
4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carboximidamide has a molecular weight of 420.95 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carboximidamide is sourced from PubChem (CID 121481891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).