1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

C19H37IN4O2 — CID 119131511

IUPAC1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1COCCO1)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C19H36N4O2.HI/c1-20-18(21-14-17-15-24-12-13-25-17)22-16-19(8-4-2-5-9-19)23-10-6-3-7-11-23;/h17H,2-16H2,1H3,(H2,20,21,22);1H
InChIKeyCJSYNNLWYFOVQV-UHFFFAOYSA-N
MW480.44 g/mol
LogP2.37
Rot. Bonds5

About 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 119131511) has the molecular formula C19H37IN4O2 and a molecular weight of 480.44 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID119131511
Molecular FormulaC19H37IN4O2
Molecular Weight480.44 g/mol
Exact Mass480.20
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1COCCO1)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C19H36N4O2.HI/c1-20-18(21-14-17-15-24-12-13-25-17)22-16-19(8-4-2-5-9-19)23-10-6-3-7-11-23;/h17H,2-16H2,1H3,(H2,20,21,22);1H
InChIKeyCJSYNNLWYFOVQV-UHFFFAOYSA-N
XLogP2.37
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 52.37
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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292725
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004488
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 119148717
1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111998846
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111830120
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111611891
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111826885
N-(1,4-dioxan-2-ylmethyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119145297
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003939
2-methyl-1-propyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836461
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111711315

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 119131511) is 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCC1COCCO1)NCC1(N2CCCCC2)CCCCC1.I.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is CJSYNNLWYFOVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2.HI/c1-20-18(21-14-17-15-24-12-13-25-17)22-16-19(8-4-2-5-9-19)23-10-6-3-7-11-23;/h17H,2-16H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 480.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119131511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).