1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C24H43IN6 — CID 111316311

IUPAC1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCN(Cc2ccccc2)CC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C24H42N6.HI/c1-21(2)30-14-10-23(11-15-30)27-24(25-3)26-12-7-13-28-16-18-29(19-17-28)20-22-8-5-4-6-9-22;/h4-6,8-9,21,23H,7,10-20H2,1-3H3,(H2,25,26,27);1H
InChIKeyOAAOMMBXVIYJMK-UHFFFAOYSA-N
MW542.55 g/mol
LogP2.85
Rot. Bonds8

About 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111316311) has the molecular formula C24H43IN6 and a molecular weight of 542.55 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111316311
Molecular FormulaC24H43IN6
Molecular Weight542.55 g/mol
Exact Mass542.26
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCN(Cc2ccccc2)CC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C24H42N6.HI/c1-21(2)30-14-10-23(11-15-30)27-24(25-3)26-12-7-13-28-16-18-29(19-17-28)20-22-8-5-4-6-9-22;/h4-6,8-9,21,23H,7,10-20H2,1-3H3,(H2,25,26,27);1H
InChIKeyOAAOMMBXVIYJMK-UHFFFAOYSA-N
XLogP2.85
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 52.85
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 110985857
1-(3-anilinopropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318808
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111180683
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111495487
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318790
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111838030
2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318699
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 110987458
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111316311) is 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCCCN1CCN(Cc2ccccc2)CC1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is OAAOMMBXVIYJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6.HI/c1-21(2)30-14-10-23(11-15-30)27-24(25-3)26-12-7-13-28-16-18-29(19-17-28)20-22-8-5-4-6-9-22;/h4-6,8-9,21,23H,7,10-20H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 542.55 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111316311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).