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

C20H36IN5O — CID 111042416

IUPAC2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CC(C(C)C)N2CCN(C)CC2)cc1.I
InChIInChI=1S/C20H35N5O.HI/c1-15(2)19(25-12-10-24(5)11-13-25)14-22-20(21)23-17-6-8-18(9-7-17)26-16(3)4;/h6-9,15-16,19H,10-14H2,1-5H3,(H3,21,22,23);1H
InChIKeyPAFPOXVAYUZIDE-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.09
Rot. Bonds7

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

2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111042416) has the molecular formula C20H36IN5O and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111042416
Molecular FormulaC20H36IN5O
Molecular Weight489.45 g/mol
Exact Mass489.20
IUPAC Name2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CC(C(C)C)N2CCN(C)CC2)cc1.I
InChIInChI=1S/C20H35N5O.HI/c1-15(2)19(25-12-10-24(5)11-13-25)14-22-20(21)23-17-6-8-18(9-7-17)26-16(3)4;/h6-9,15-16,19H,10-14H2,1-5H3,(H3,21,22,23);1H
InChIKeyPAFPOXVAYUZIDE-UHFFFAOYSA-N
XLogP3.09
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111042380
2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111029591
1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042523
2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111084852
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111067740
2-(2-morpholin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024489
2-[2-(4-methylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110935137
2-(2-phenyl-2-pyrrolidin-1-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111029804
2-(3-methyl-2-morpholin-4-ylbutyl)-1-(4-methylphenyl)guanidine;hydroiodide
CID 75532885
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111060405
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111057638

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111042416) is 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(N)=N/CC(C(C)C)N2CCN(C)CC2)cc1.I.
What is the InChIKey of 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is PAFPOXVAYUZIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O.HI/c1-15(2)19(25-12-10-24(5)11-13-25)14-22-20(21)23-17-6-8-18(9-7-17)26-16(3)4;/h6-9,15-16,19H,10-14H2,1-5H3,(H3,21,22,23);1H.
What are the key properties of 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 489.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111042416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).