2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride

C29H48Cl3N5O — CID 155540473

IUPAC2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride
SMILESCl.Cl.Cl.N/C(=N\Cc1ccccc1)NCCCCN1CCN(CCCCCCCOc2ccccc2)CC1
InChIInChI=1S/C29H45N5O.3ClH/c30-29(32-26-27-14-6-4-7-15-27)31-18-10-12-20-34-23-21-33(22-24-34)19-11-2-1-3-13-25-35-28-16-8-5-9-17-28;;;/h4-9,14-17H,1-3,10-13,18-26H2,(H3,30,31,32);3*1H
InChIKeyGEDAFFSBLGCUJQ-UHFFFAOYSA-N
MW589.10 g/mol
LogP5.78
Rot. Bonds16

About 2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride

2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride (PubChem CID 155540473) has the molecular formula C29H48Cl3N5O and a molecular weight of 589.10 g/mol. Its IUPAC name is 2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride.

Molecular Properties

Compound Name2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride
PubChem CID155540473
Molecular FormulaC29H48Cl3N5O
Molecular Weight589.10 g/mol
Exact Mass587.29
IUPAC Name2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride
SMILESCl.Cl.Cl.N/C(=N\Cc1ccccc1)NCCCCN1CCN(CCCCCCCOc2ccccc2)CC1
InChIInChI=1S/C29H45N5O.3ClH/c30-29(32-26-27-14-6-4-7-15-27)31-18-10-12-20-34-23-21-33(22-24-34)19-11-2-1-3-13-25-35-28-16-8-5-9-17-28;;;/h4-9,14-17H,1-3,10-13,18-26H2,(H3,30,31,32);3*1H
InChIKeyGEDAFFSBLGCUJQ-UHFFFAOYSA-N
XLogP5.78
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.10
LogP ≤ 55.78
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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride?
The IUPAC name of 2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride (CID 155540473) is 2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride.
What is the SMILES notation for 2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride?
The canonical SMILES for 2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride is Cl.Cl.Cl.N/C(=N\Cc1ccccc1)NCCCCN1CCN(CCCCCCCOc2ccccc2)CC1.
What is the InChIKey of 2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride?
The InChIKey is GEDAFFSBLGCUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O.3ClH/c30-29(32-26-27-14-6-4-7-15-27)31-18-10-12-20-34-23-21-33(22-24-34)19-11-2-1-3-13-25-35-28-16-8-5-9-17-28;;;/h4-9,14-17H,1-3,10-13,18-26H2,(H3,30,31,32);3*1H.
What are the key properties of 2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride?
2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride has a molecular weight of 589.10 g/mol, XLogP of 5.78, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride is sourced from PubChem (CID 155540473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).