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

C21H28ClN5O — CID 111082407

IUPAC2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine
SMILESCOc1ccccc1N/C(N)=N/CCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H28ClN5O/c1-28-20-10-5-3-8-18(20)25-21(23)24-11-6-12-26-13-15-27(16-14-26)19-9-4-2-7-17(19)22/h2-5,7-10H,6,11-16H2,1H3,(H3,23,24,25)
InChIKeyJQTLOTGYCFZELM-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.29
Rot. Bonds7

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

2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine (PubChem CID 111082407) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine
PubChem CID111082407
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine
SMILESCOc1ccccc1N/C(N)=N/CCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H28ClN5O/c1-28-20-10-5-3-8-18(20)25-21(23)24-11-6-12-26-13-15-27(16-14-26)19-9-4-2-7-17(19)22/h2-5,7-10H,6,11-16H2,1H3,(H3,23,24,25)
InChIKeyJQTLOTGYCFZELM-UHFFFAOYSA-N
XLogP3.29
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.29
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-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine
CID 111059105
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066770
1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062287
1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine
CID 111805716
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyphenyl)guanidine
CID 111061989
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110926864
1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061953
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-propylguanidine
CID 111082413
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111059159
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111082434
2-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111023855

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine?
The IUPAC name of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine (CID 111082407) is 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine?
The canonical SMILES for 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine is COc1ccccc1N/C(N)=N/CCCN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine?
The InChIKey is JQTLOTGYCFZELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-28-20-10-5-3-8-18(20)25-21(23)24-11-6-12-26-13-15-27(16-14-26)19-9-4-2-7-17(19)22/h2-5,7-10H,6,11-16H2,1H3,(H3,23,24,25).
What are the key properties of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine?
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine has a molecular weight of 401.94 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine is sourced from PubChem (CID 111082407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).