1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine

C23H39ClN6 — CID 111760353

IUPAC1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCCN2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C23H39ClN6/c1-3-11-28-13-8-21(9-14-28)27-23(25-2)26-10-5-12-29-15-17-30(18-16-29)22-7-4-6-20(24)19-22/h4,6-7,19,21H,3,5,8-18H2,1-2H3,(H2,25,26,27)
InChIKeyJQIIKSSMLDBLDV-UHFFFAOYSA-N
MW435.06 g/mol
LogP2.89
Rot. Bonds8

About 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine

1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111760353) has the molecular formula C23H39ClN6 and a molecular weight of 435.06 g/mol. Its IUPAC name is 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111760353
Molecular FormulaC23H39ClN6
Molecular Weight435.06 g/mol
Exact Mass434.29
IUPAC Name1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCCN2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C23H39ClN6/c1-3-11-28-13-8-21(9-14-28)27-23(25-2)26-10-5-12-29-15-17-30(18-16-29)22-7-4-6-20(24)19-22/h4,6-7,19,21H,3,5,8-18H2,1-2H3,(H2,25,26,27)
InChIKeyJQIIKSSMLDBLDV-UHFFFAOYSA-N
XLogP2.89
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.06
LogP ≤ 52.89
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

2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017977
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111763348
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 109463105
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-propylguanidine
CID 111805444
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017431
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018753
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 109463870
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018446
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018287
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760333

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111760353) is 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCCCN2CCN(c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is JQIIKSSMLDBLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39ClN6/c1-3-11-28-13-8-21(9-14-28)27-23(25-2)26-10-5-12-29-15-17-30(18-16-29)22-7-4-6-20(24)19-22/h4,6-7,19,21H,3,5,8-18H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 435.06 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111760353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).