2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C18H38IN5 — CID 111318645

IUPAC2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCCC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C18H37N5.HI/c1-15(2)23-11-7-17(8-12-23)21-18(19-4)20-13-16(3)14-22-9-5-6-10-22;/h15-17H,5-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyNXQUEGYPOMGGQY-UHFFFAOYSA-N
MW451.44 g/mol
LogP2.37
Rot. Bonds6

About 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318645) has the molecular formula C18H38IN5 and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111318645
Molecular FormulaC18H38IN5
Molecular Weight451.44 g/mol
Exact Mass451.22
IUPAC Name2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCCC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C18H37N5.HI/c1-15(2)23-11-7-17(8-12-23)21-18(19-4)20-13-16(3)14-22-9-5-6-10-22;/h15-17H,5-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyNXQUEGYPOMGGQY-UHFFFAOYSA-N
XLogP2.37
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 52.37
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-cyclohexyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 110959056
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319009
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528107
1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110959060
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111919093
1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 110959061
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318311
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111755326
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111755327
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125471
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317344

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318645) is 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCC(C)CN1CCCC1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is NXQUEGYPOMGGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5.HI/c1-15(2)23-11-7-17(8-12-23)21-18(19-4)20-13-16(3)14-22-9-5-6-10-22;/h15-17H,5-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 451.44 g/mol, XLogP of 2.37, 6 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-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).