2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C16H36IN5 — CID 111019040

IUPAC2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCN(C)C(C)C)CC1.I
InChIInChI=1S/C16H35N5.HI/c1-6-10-21-11-7-15(8-12-21)19-16(17-4)18-9-13-20(5)14(2)3;/h14-15H,6-13H2,1-5H3,(H2,17,18,19);1H
InChIKeyFRSLUIJXXNFLKY-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.98
Rot. Bonds7

About 2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111019040) has the molecular formula C16H36IN5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111019040
Molecular FormulaC16H36IN5
Molecular Weight425.40 g/mol
Exact Mass425.20
IUPAC Name2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCN(C)C(C)C)CC1.I
InChIInChI=1S/C16H35N5.HI/c1-6-10-21-11-7-15(8-12-21)19-16(17-4)18-9-13-20(5)14(2)3;/h14-15H,6-13H2,1-5H3,(H2,17,18,19);1H
InChIKeyFRSLUIJXXNFLKY-UHFFFAOYSA-N
XLogP1.98
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.98
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-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111771799
tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 111019380
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019828
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760237
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780310
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111019781
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019780
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018128
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018055
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019565
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256923
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913775

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111019040) is 2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCCN(C)C(C)C)CC1.I.
What is the InChIKey of 2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is FRSLUIJXXNFLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5.HI/c1-6-10-21-11-7-15(8-12-21)19-16(17-4)18-9-13-20(5)14(2)3;/h14-15H,6-13H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 425.40 g/mol, XLogP of 1.98, 7 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(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111019040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).