1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine

C24H35N5 — CID 110954076

IUPAC1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
SMILESC/N=C(/NCCCCN1CCN(Cc2ccccc2)CC1)NCc1ccccc1
InChIInChI=1S/C24H35N5/c1-25-24(27-20-22-10-4-2-5-11-22)26-14-8-9-15-28-16-18-29(19-17-28)21-23-12-6-3-7-13-23/h2-7,10-13H,8-9,14-21H2,1H3,(H2,25,26,27)
InChIKeyWCGAWKKKCYCVKK-UHFFFAOYSA-N
MW393.58 g/mol
LogP2.95
Rot. Bonds9

About 1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine

1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine (PubChem CID 110954076) has the molecular formula C24H35N5 and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
PubChem CID110954076
Molecular FormulaC24H35N5
Molecular Weight393.58 g/mol
Exact Mass393.29
IUPAC Name1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
SMILESC/N=C(/NCCCCN1CCN(Cc2ccccc2)CC1)NCc1ccccc1
InChIInChI=1S/C24H35N5/c1-25-24(27-20-22-10-4-2-5-11-22)26-14-8-9-15-28-16-18-29(19-17-28)21-23-12-6-3-7-13-23/h2-7,10-13H,8-9,14-21H2,1H3,(H2,25,26,27)
InChIKeyWCGAWKKKCYCVKK-UHFFFAOYSA-N
XLogP2.95
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415768
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975661
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266646
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394467
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199235
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394466
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109429611
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111180683
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200336
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152085
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111594498
2-methyl-1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198739

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine (CID 110954076) is 1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine is C/N=C(/NCCCCN1CCN(Cc2ccccc2)CC1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine?
The InChIKey is WCGAWKKKCYCVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5/c1-25-24(27-20-22-10-4-2-5-11-22)26-14-8-9-15-28-16-18-29(19-17-28)21-23-12-6-3-7-13-23/h2-7,10-13H,8-9,14-21H2,1H3,(H2,25,26,27).
What are the key properties of 1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine?
1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine has a molecular weight of 393.58 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine is sourced from PubChem (CID 110954076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).