4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide

C21H27ClN6 — CID 111048884

IUPAC4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1ccc(N2CCCC2)nc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN6/c22-18-4-6-19(7-5-18)26-11-13-28(14-12-26)21(23)25-16-17-3-8-20(24-15-17)27-9-1-2-10-27/h3-8,15H,1-2,9-14,16H2,(H2,23,25)
InChIKeyNLIDUZAQXYENRZ-UHFFFAOYSA-N
MW398.94 g/mol
LogP2.97
Rot. Bonds4

About 4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide

4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide (PubChem CID 111048884) has the molecular formula C21H27ClN6 and a molecular weight of 398.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
PubChem CID111048884
Molecular FormulaC21H27ClN6
Molecular Weight398.94 g/mol
Exact Mass398.20
IUPAC Name4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1ccc(N2CCCC2)nc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN6/c22-18-4-6-19(7-5-18)26-11-13-28(14-12-26)21(23)25-16-17-3-8-20(24-15-17)27-9-1-2-10-27/h3-8,15H,1-2,9-14,16H2,(H2,23,25)
InChIKeyNLIDUZAQXYENRZ-UHFFFAOYSA-N
XLogP2.97
TPSA60.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 52.97
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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Related Compounds

N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048899
4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119117915
N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920159
4-(4-chlorophenyl)-N'-(furan-3-ylmethyl)piperazine-1-carboximidamide
CID 119118862
4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide
CID 111087001
N'-[(6-chloro-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111041986
4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111041454
4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111046455
4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111038776
N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960640
4-(4-chlorophenyl)-N'-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 111070192
N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 120762630

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide (CID 111048884) is 4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide is N/C(=N\Cc1ccc(N2CCCC2)nc1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide?
The InChIKey is NLIDUZAQXYENRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6/c22-18-4-6-19(7-5-18)26-11-13-28(14-12-26)21(23)25-16-17-3-8-20(24-15-17)27-9-1-2-10-27/h3-8,15H,1-2,9-14,16H2,(H2,23,25).
What are the key properties of 4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide?
4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide has a molecular weight of 398.94 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111048884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).