3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine

C22H37N5O — CID 109497188

IUPAC3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCCN1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H37N5O/c1-5-6-7-14-25(3)22(23-2)24-13-8-15-26-16-18-27(19-17-26)20-9-11-21(28-4)12-10-20/h5,9-12H,1,6-8,13-19H2,2-4H3,(H,23,24)
InChIKeySXPXZLJUBTVNJC-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.68
Rot. Bonds10

About 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine

3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109497188) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109497188
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC Name3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCCN1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H37N5O/c1-5-6-7-14-25(3)22(23-2)24-13-8-15-26-16-18-27(19-17-26)20-9-11-21(28-4)12-10-20/h5,9-12H,1,6-8,13-19H2,2-4H3,(H,23,24)
InChIKeySXPXZLJUBTVNJC-UHFFFAOYSA-N
XLogP2.68
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-pent-4-enyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109496114
3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497082
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497508
3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499216
1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine
CID 111151872
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976271
tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 109497711
3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498099
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210034
3-[3-(3-methoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498295
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110979091
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344114

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine (CID 109497188) is 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCCCN1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is SXPXZLJUBTVNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-5-6-7-14-25(3)22(23-2)24-13-8-15-26-16-18-27(19-17-26)20-9-11-21(28-4)12-10-20/h5,9-12H,1,6-8,13-19H2,2-4H3,(H,23,24).
What are the key properties of 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine?
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 387.57 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109497188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).