1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

C22H31ClN6 — CID 110968060

IUPAC1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H31ClN6/c1-2-24-22(27-18-19-8-5-6-11-25-19)26-12-7-13-28-14-16-29(17-15-28)21-10-4-3-9-20(21)23/h3-6,8-11H,2,7,12-18H2,1H3,(H2,24,26,27)
InChIKeyMVTVPJLEDXRYRG-UHFFFAOYSA-N
MW414.99 g/mol
LogP3.00
Rot. Bonds8

About 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (PubChem CID 110968060) has the molecular formula C22H31ClN6 and a molecular weight of 414.99 g/mol. Its IUPAC name is 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
PubChem CID110968060
Molecular FormulaC22H31ClN6
Molecular Weight414.99 g/mol
Exact Mass414.23
IUPAC Name1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H31ClN6/c1-2-24-22(27-18-19-8-5-6-11-25-19)26-12-7-13-28-14-16-29(17-15-28)21-10-4-3-9-20(21)23/h3-6,8-11H,2,7,12-18H2,1H3,(H2,24,26,27)
InChIKeyMVTVPJLEDXRYRG-UHFFFAOYSA-N
XLogP3.00
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.99
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968947
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968461
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111131398
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111176394
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970083
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110969220
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111635505
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968466
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111358931
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111194092
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111762389

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (CID 110968060) is 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccn1)NCCCN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The InChIKey is MVTVPJLEDXRYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN6/c1-2-24-22(27-18-19-8-5-6-11-25-19)26-12-7-13-28-14-16-29(17-15-28)21-10-4-3-9-20(21)23/h3-6,8-11H,2,7,12-18H2,1H3,(H2,24,26,27).
What are the key properties of 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine has a molecular weight of 414.99 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 110968060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).