1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C16H30IN5O — CID 119153048

IUPAC1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCC1(O)CCCCC1.I
InChIInChI=1S/C16H29N5O.HI/c1-12-14(13(2)21(4)20-12)10-18-15(17-3)19-11-16(22)8-6-5-7-9-16;/h22H,5-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyHUFRFHVZWOZOBO-UHFFFAOYSA-N
MW435.35 g/mol
LogP2.02
Rot. Bonds4

About 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 119153048) has the molecular formula C16H30IN5O and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID119153048
Molecular FormulaC16H30IN5O
Molecular Weight435.35 g/mol
Exact Mass435.15
IUPAC Name1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCC1(O)CCCCC1.I
InChIInChI=1S/C16H29N5O.HI/c1-12-14(13(2)21(4)20-12)10-18-15(17-3)19-11-16(22)8-6-5-7-9-16;/h22H,5-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyHUFRFHVZWOZOBO-UHFFFAOYSA-N
XLogP2.02
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 52.02
H-Bond Donors ≤ 53
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-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950943
2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951372
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952672
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952109
2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782738
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952940
2-methyl-1-prop-2-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111548629
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111787467
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785880
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952356
2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119154497
2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786657

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 119153048) is 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1c(C)nn(C)c1C)NCC1(O)CCCCC1.I.
What is the InChIKey of 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is HUFRFHVZWOZOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O.HI/c1-12-14(13(2)21(4)20-12)10-18-15(17-3)19-11-16(22)8-6-5-7-9-16;/h22H,5-11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 435.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119153048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).