N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C18H31N5O — CID 119157651

IUPACN-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1(C)CCCCC1O)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C18H31N5O/c1-18(8-5-4-6-16(18)24)13-20-17(19-2)23-9-7-14(12-23)15-10-21-22(3)11-15/h10-11,14,16,24H,4-9,12-13H2,1-3H3,(H,19,20)
InChIKeyLBVSLVIMWUDYLG-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.73
Rot. Bonds3

About N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 119157651) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID119157651
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC NameN-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1(C)CCCCC1O)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C18H31N5O/c1-18(8-5-4-6-16(18)24)13-20-17(19-2)23-9-7-14(12-23)15-10-21-22(3)11-15/h10-11,14,16,24H,4-9,12-13H2,1-3H3,(H,19,20)
InChIKeyLBVSLVIMWUDYLG-UHFFFAOYSA-N
XLogP1.73
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.73
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'}

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Related Compounds

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide
CID 111742967
N-(2-cyclopentylethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119143744
N-(2,2-dimethylcyclopropyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119143804
N-(2-methoxyethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742275
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide
CID 119143792
N-cyclopropyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740907
N'-methyl-3-(1-methylpyrazol-4-yl)-N-pentylpyrrolidine-1-carboximidamide
CID 111743381
3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119156908
N-[3-(dimethylamino)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743032
N'-methyl-3-(1-methylpyrazol-4-yl)-N-nonylpyrrolidine-1-carboximidamide;hydroiodide
CID 111742988
N-hexyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740555
N-cyclopropyl-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide
CID 119143872

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 119157651) is N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is C/N=C(/NCC1(C)CCCCC1O)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is LBVSLVIMWUDYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-18(8-5-4-6-16(18)24)13-20-17(19-2)23-9-7-14(12-23)15-10-21-22(3)11-15/h10-11,14,16,24H,4-9,12-13H2,1-3H3,(H,19,20).
What are the key properties of N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 333.48 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 119157651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).