2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

C21H42IN5O — CID 111003344

IUPAC2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCN(C)CC1)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C21H41N5O.HI/c1-22-20(23-11-6-19-7-12-25(2)13-8-19)24-18-21(9-4-3-5-10-21)26-14-16-27-17-15-26;/h19H,3-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyUNZIJDTUECHZEI-UHFFFAOYSA-N
MW507.51 g/mol
LogP2.54
Rot. Bonds6

About 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111003344) has the molecular formula C21H42IN5O and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111003344
Molecular FormulaC21H42IN5O
Molecular Weight507.51 g/mol
Exact Mass507.24
IUPAC Name2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCN(C)CC1)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C21H41N5O.HI/c1-22-20(23-11-6-19-7-12-25(2)13-8-19)24-18-21(9-4-3-5-10-21)26-14-16-27-17-15-26;/h19H,3-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyUNZIJDTUECHZEI-UHFFFAOYSA-N
XLogP2.54
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 52.54
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-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111004217
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004488
2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003488
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111826885
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111003183
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004250
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003939
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003466
N,N-dimethyl-3-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111004204
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111611891
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 119148717

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111003344) is 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCCC1CCN(C)CC1)NCC1(N2CCOCC2)CCCCC1.I.
What is the InChIKey of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is UNZIJDTUECHZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O.HI/c1-22-20(23-11-6-19-7-12-25(2)13-8-19)24-18-21(9-4-3-5-10-21)26-14-16-27-17-15-26;/h19H,3-18H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 507.51 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111003344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).