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

C20H42IN5 — CID 111318087

IUPAC2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)N1CCCC(C)C1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C20H41N5.HI/c1-16(2)24-12-9-18(10-13-24)23-19(21-6)22-15-20(4,5)25-11-7-8-17(3)14-25;/h16-18H,7-15H2,1-6H3,(H2,21,22,23);1H
InChIKeyQWFQJMQCJKHRSG-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.15
Rot. Bonds5

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

2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318087) has the molecular formula C20H42IN5 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111318087
Molecular FormulaC20H42IN5
Molecular Weight479.50 g/mol
Exact Mass479.25
IUPAC Name2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)N1CCCC(C)C1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C20H41N5.HI/c1-16(2)24-12-9-18(10-13-24)23-19(21-6)22-15-20(4,5)25-11-7-8-17(3)14-25;/h16-18H,7-15H2,1-6H3,(H2,21,22,23);1H
InChIKeyQWFQJMQCJKHRSG-UHFFFAOYSA-N
XLogP3.15
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111140958
1,2-dimethyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 86777122
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111607295
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111784313
1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111016932
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317344
1-cyclohexyl-3-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 110959104
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317839
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319009
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111405931
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318245

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318087) is 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCC(C)(C)N1CCCC(C)C1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is QWFQJMQCJKHRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5.HI/c1-16(2)24-12-9-18(10-13-24)23-19(21-6)22-15-20(4,5)25-11-7-8-17(3)14-25;/h16-18H,7-15H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 479.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).