1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine

C20H33N5O — CID 119152681

IUPAC1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCC1(O)CCCCC1)NC1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C20H33N5O/c1-16-7-6-8-18(23-16)25-13-9-17(10-14-25)24-19(21-2)22-15-20(26)11-4-3-5-12-20/h6-8,17,26H,3-5,9-15H2,1-2H3,(H2,21,22,24)
InChIKeyRFRSEDCLHIWMTL-UHFFFAOYSA-N
MW359.52 g/mol
LogP2.22
Rot. Bonds4

About 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine

1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine (PubChem CID 119152681) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
PubChem CID119152681
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCC1(O)CCCCC1)NC1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C20H33N5O/c1-16-7-6-8-18(23-16)25-13-9-17(10-14-25)24-19(21-2)22-15-20(26)11-4-3-5-12-20/h6-8,17,26H,3-5,9-15H2,1-2H3,(H2,21,22,24)
InChIKeyRFRSEDCLHIWMTL-UHFFFAOYSA-N
XLogP2.22
TPSA72.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine (CID 119152681) is 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The canonical SMILES for 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine is C/N=C(\NCC1(O)CCCCC1)NC1CCN(c2cccc(C)n2)CC1.
What is the InChIKey of 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The InChIKey is RFRSEDCLHIWMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-16-7-6-8-18(23-16)25-13-9-17(10-14-25)24-19(21-2)22-15-20(26)11-4-3-5-12-20/h6-8,17,26H,3-5,9-15H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine has a molecular weight of 359.52 g/mol, XLogP of 2.22, 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-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 119152681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).