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

C30H47Cl3N6O — CID 155541140

IUPAC1-benzyl-2-cyano-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride
SMILESCl.Cl.Cl.N#C/N=C(\N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccccc1
InChIInChI=1S/C30H44N6O.3ClH/c31-27-33-30(32)36(26-28-14-6-4-7-15-28)20-12-11-19-35-23-21-34(22-24-35)18-10-2-1-3-13-25-37-29-16-8-5-9-17-29;;;/h4-9,14-17H,1-3,10-13,18-26H2,(H2,32,33);3*1H
InChIKeyXDKVCRQANZIJEJ-UHFFFAOYSA-N
MW614.11 g/mol
LogP5.98
Rot. Bonds16

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

1-benzyl-2-cyano-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride (PubChem CID 155541140) has the molecular formula C30H47Cl3N6O and a molecular weight of 614.11 g/mol. Its IUPAC name is 1-benzyl-2-cyano-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride.

Molecular Properties

Compound Name1-benzyl-2-cyano-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride
PubChem CID155541140
Molecular FormulaC30H47Cl3N6O
Molecular Weight614.11 g/mol
Exact Mass612.29
IUPAC Name1-benzyl-2-cyano-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride
SMILESCl.Cl.Cl.N#C/N=C(\N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccccc1
InChIInChI=1S/C30H44N6O.3ClH/c31-27-33-30(32)36(26-28-14-6-4-7-15-28)20-12-11-19-35-23-21-34(22-24-35)18-10-2-1-3-13-25-37-29-16-8-5-9-17-29;;;/h4-9,14-17H,1-3,10-13,18-26H2,(H2,32,33);3*1H
InChIKeyXDKVCRQANZIJEJ-UHFFFAOYSA-N
XLogP5.98
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.11
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 1-benzyl-2-cyano-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride?
The IUPAC name of 1-benzyl-2-cyano-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride (CID 155541140) is 1-benzyl-2-cyano-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride.
What is the SMILES notation for 1-benzyl-2-cyano-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride?
The canonical SMILES for 1-benzyl-2-cyano-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride is Cl.Cl.Cl.N#C/N=C(\N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-cyano-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride?
The InChIKey is XDKVCRQANZIJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O.3ClH/c31-27-33-30(32)36(26-28-14-6-4-7-15-28)20-12-11-19-35-23-21-34(22-24-35)18-10-2-1-3-13-25-37-29-16-8-5-9-17-29;;;/h4-9,14-17H,1-3,10-13,18-26H2,(H2,32,33);3*1H.
What are the key properties of 1-benzyl-2-cyano-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride?
1-benzyl-2-cyano-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride has a molecular weight of 614.11 g/mol, XLogP of 5.98, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-cyano-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride is sourced from PubChem (CID 155541140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).