1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide

C19H34IN5O — CID 111035074

IUPAC1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCN1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C19H33N5O.HI/c1-3-4-10-21-19(20)22-11-5-12-23-13-15-24(16-14-23)17-6-8-18(25-2)9-7-17;/h6-9H,3-5,10-16H2,1-2H3,(H3,20,21,22);1H
InChIKeyLYEXVNBFSRCZMJ-UHFFFAOYSA-N
MW475.42 g/mol
LogP2.53
Rot. Bonds9

About 1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide

1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide (PubChem CID 111035074) has the molecular formula C19H34IN5O and a molecular weight of 475.42 g/mol. Its IUPAC name is 1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
PubChem CID111035074
Molecular FormulaC19H34IN5O
Molecular Weight475.42 g/mol
Exact Mass475.18
IUPAC Name1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCN1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C19H33N5O.HI/c1-3-4-10-21-19(20)22-11-5-12-23-13-15-24(16-14-23)17-6-8-18(25-2)9-7-17;/h6-9H,3-5,10-16H2,1-2H3,(H3,20,21,22);1H
InChIKeyLYEXVNBFSRCZMJ-UHFFFAOYSA-N
XLogP2.53
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111035096
1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine
CID 111151872
1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine
CID 111035085
1-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110927209
1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine
CID 110976273
2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111222648
1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111043370
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110926864
1-[2-(4-methoxyphenoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111036224
1-cyclopropyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methylguanidine;hydroiodide
CID 110029609
1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057070
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-propylguanidine
CID 111061999

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide (CID 111035074) is 1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide is CCCCN/C(N)=N/CCCN1CCN(c2ccc(OC)cc2)CC1.I.
What is the InChIKey of 1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide?
The InChIKey is LYEXVNBFSRCZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O.HI/c1-3-4-10-21-19(20)22-11-5-12-23-13-15-24(16-14-23)17-6-8-18(25-2)9-7-17;/h6-9H,3-5,10-16H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide?
1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111035074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).