4-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide

C12H17ClN4 — CID 3043595

IUPAC4-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C12H17ClN4/c13-11-3-1-2-10(8-11)9-16-4-6-17(7-5-16)12(14)15/h1-3,8H,4-7,9H2,(H3,14,15)
InChIKeyXBPMBHVAJHXXHI-UHFFFAOYSA-N
MW252.75 g/mol
LogP1.35
Rot. Bonds2

About 4-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide

4-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide (PubChem CID 3043595) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide
PubChem CID3043595
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC Name4-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C12H17ClN4/c13-11-3-1-2-10(8-11)9-16-4-6-17(7-5-16)12(14)15/h1-3,8H,4-7,9H2,(H3,14,15)
InChIKeyXBPMBHVAJHXXHI-UHFFFAOYSA-N
XLogP1.35
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide (CID 3043595) is 4-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is XBPMBHVAJHXXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4/c13-11-3-1-2-10(8-11)9-16-4-6-17(7-5-16)12(14)15/h1-3,8H,4-7,9H2,(H3,14,15).
What are the key properties of 4-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide?
4-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 252.75 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 3043595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).