2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide

C20H36IN5O — CID 111417474

IUPAC2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCC(C)CN1CCN(C)CC1.I
InChIInChI=1S/C20H35N5O.HI/c1-18(17-25-13-11-24(3)12-14-25)16-23-20(21-2)22-10-7-15-26-19-8-5-4-6-9-19;/h4-6,8-9,18H,7,10-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyCVHPJKRYCBHPLR-UHFFFAOYSA-N
MW489.45 g/mol
LogP2.12
Rot. Bonds9

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

2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111417474) has the molecular formula C20H36IN5O and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID111417474
Molecular FormulaC20H36IN5O
Molecular Weight489.45 g/mol
Exact Mass489.20
IUPAC Name2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCC(C)CN1CCN(C)CC1.I
InChIInChI=1S/C20H35N5O.HI/c1-18(17-25-13-11-24(3)12-14-25)16-23-20(21-2)22-10-7-15-26-19-8-5-4-6-9-19;/h4-6,8-9,18H,7,10-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyCVHPJKRYCBHPLR-UHFFFAOYSA-N
XLogP2.12
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 52.12
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

2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111840550
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006459
1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356839
1-(3-indol-1-ylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111341136
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111390743
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359063
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110949950
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326758
1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111233702
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine
CID 111418107
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylphenyl)methyl]guanidine
CID 111359064

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (CID 111417474) is 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide is C/N=C(\NCCCOc1ccccc1)NCC(C)CN1CCN(C)CC1.I.
What is the InChIKey of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is CVHPJKRYCBHPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O.HI/c1-18(17-25-13-11-24(3)12-14-25)16-23-20(21-2)22-10-7-15-26-19-8-5-4-6-9-19;/h4-6,8-9,18H,7,10-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 489.45 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111417474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).