1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine

C16H29N5O2 — CID 119157096

IUPAC1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCC(O)c1cnn(C)c1)NCC1(C)CCCCC1O
InChIInChI=1S/C16H29N5O2/c1-16(7-5-4-6-14(16)23)11-19-15(17-2)18-9-13(22)12-8-20-21(3)10-12/h8,10,13-14,22-23H,4-7,9,11H2,1-3H3,(H2,17,18,19)
InChIKeyCRIXYQHCEAIWHZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP0.56
Rot. Bonds5

About 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine

1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 119157096) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
PubChem CID119157096
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCC(O)c1cnn(C)c1)NCC1(C)CCCCC1O
InChIInChI=1S/C16H29N5O2/c1-16(7-5-4-6-14(16)23)11-19-15(17-2)18-9-13(22)12-8-20-21(3)10-12/h8,10,13-14,22-23H,4-7,9,11H2,1-3H3,(H2,17,18,19)
InChIKeyCRIXYQHCEAIWHZ-UHFFFAOYSA-N
XLogP0.56
TPSA94.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 119141995
3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119156908
1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119142006
N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119157651
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 119141956
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141942
(3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120934837
1-cyclohexyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790294
1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141958
1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 119157295
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141938
2-cyclohexyl-1-(1-methylpyrazol-4-yl)ethanol
CID 61088408

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine (CID 119157096) is 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine is C/N=C(\NCC(O)c1cnn(C)c1)NCC1(C)CCCCC1O.
What is the InChIKey of 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is CRIXYQHCEAIWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-16(7-5-4-6-14(16)23)11-19-15(17-2)18-9-13(22)12-8-20-21(3)10-12/h8,10,13-14,22-23H,4-7,9,11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 323.44 g/mol, XLogP of 0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 119157096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).