2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide

C20H36IN5 — CID 111342762

IUPAC2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCN(C)CC1)NCC(C)c1ccccc1.I
InChIInChI=1S/C20H35N5.HI/c1-18(19-9-5-4-6-10-19)17-23-20(21-2)22-11-7-8-12-25-15-13-24(3)14-16-25;/h4-6,9-10,18H,7-8,11-17H2,1-3H3,(H2,21,22,23);1H
InChIKeySOIAZTNAXCJXEW-UHFFFAOYSA-N
MW473.45 g/mol
LogP2.60
Rot. Bonds8

About 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide

2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111342762) has the molecular formula C20H36IN5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111342762
Molecular FormulaC20H36IN5
Molecular Weight473.45 g/mol
Exact Mass473.20
IUPAC Name2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCN(C)CC1)NCC(C)c1ccccc1.I
InChIInChI=1S/C20H35N5.HI/c1-18(19-9-5-4-6-10-19)17-23-20(21-2)22-11-7-8-12-25-15-13-24(3)14-16-25;/h4-6,9-10,18H,7-8,11-17H2,1-3H3,(H2,21,22,23);1H
InChIKeySOIAZTNAXCJXEW-UHFFFAOYSA-N
XLogP2.60
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 52.60
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(1-phenylethyl)guanidine
CID 110948342
2-methyl-1-[2-(4-methylphenyl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111622503
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343334
2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111516440
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373042
1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 109389699
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111343309
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948836
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403714
1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 109389332
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111882832
2-methyl-1-(3-methylsulfanylpropyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111785314

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide (CID 111342762) is 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide is C/N=C(/NCCCCN1CCN(C)CC1)NCC(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is SOIAZTNAXCJXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5.HI/c1-18(19-9-5-4-6-10-19)17-23-20(21-2)22-11-7-8-12-25-15-13-24(3)14-16-25;/h4-6,9-10,18H,7-8,11-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 473.45 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111342762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).