4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide

C23H32ClN7 — CID 111087001

IUPAC4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide
SMILESCCN1CCN(c2cc(C/N=C(\N)N3CCN(c4ccc(Cl)cc4)CC3)ccn2)CC1
InChIInChI=1S/C23H32ClN7/c1-2-28-9-11-30(12-10-28)22-17-19(7-8-26-22)18-27-23(25)31-15-13-29(14-16-31)21-5-3-20(24)4-6-21/h3-8,17H,2,9-16,18H2,1H3,(H2,25,27)
InChIKeyZOPXWFYDXDLESD-UHFFFAOYSA-N
MW442.01 g/mol
LogP2.51
Rot. Bonds5

About 4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide

4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide (PubChem CID 111087001) has the molecular formula C23H32ClN7 and a molecular weight of 442.01 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide
PubChem CID111087001
Molecular FormulaC23H32ClN7
Molecular Weight442.01 g/mol
Exact Mass441.24
IUPAC Name4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide
SMILESCCN1CCN(c2cc(C/N=C(\N)N3CCN(c4ccc(Cl)cc4)CC3)ccn2)CC1
InChIInChI=1S/C23H32ClN7/c1-2-28-9-11-30(12-10-28)22-17-19(7-8-26-22)18-27-23(25)31-15-13-29(14-16-31)21-5-3-20(24)4-6-21/h3-8,17H,2,9-16,18H2,1H3,(H2,25,27)
InChIKeyZOPXWFYDXDLESD-UHFFFAOYSA-N
XLogP2.51
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.01
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111041454
N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111061860
4-(4-chlorophenyl)-N'-[2-(4-ethylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111057235
4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111048884
4-(4-chlorophenyl)-N'-(furan-3-ylmethyl)piperazine-1-carboximidamide
CID 119118862
N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]morpholine-4-carboximidamide
CID 111041191
4-(4-fluorophenyl)-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111088513
4-(4-chlorophenyl)-N'-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 111070192
2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-hexylguanidine
CID 111086967
1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111086963
2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide
CID 111086960
1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111087003

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide (CID 111087001) is 4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide is CCN1CCN(c2cc(C/N=C(\N)N3CCN(c4ccc(Cl)cc4)CC3)ccn2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide?
The InChIKey is ZOPXWFYDXDLESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7/c1-2-28-9-11-30(12-10-28)22-17-19(7-8-26-22)18-27-23(25)31-15-13-29(14-16-31)21-5-3-20(24)4-6-21/h3-8,17H,2,9-16,18H2,1H3,(H2,25,27).
What are the key properties of 4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide?
4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide has a molecular weight of 442.01 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111087001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).