N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide

C18H31N5O — CID 119160818

IUPACN'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
SMILESC/N=C(\NCc1nccn1CC(C)C)N1CCC2(CCOCC2)C1
InChIInChI=1S/C18H31N5O/c1-15(2)13-22-9-7-20-16(22)12-21-17(19-3)23-8-4-18(14-23)5-10-24-11-6-18/h7,9,15H,4-6,8,10-14H2,1-3H3,(H,19,21)
InChIKeyAMLYZKDNQAOYOE-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.12
Rot. Bonds4

About N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide

N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide (PubChem CID 119160818) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
PubChem CID119160818
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC NameN'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
SMILESC/N=C(\NCc1nccn1CC(C)C)N1CCC2(CCOCC2)C1
InChIInChI=1S/C18H31N5O/c1-15(2)13-22-9-7-20-16(22)12-21-17(19-3)23-8-4-18(14-23)5-10-24-11-6-18/h7,9,15H,4-6,8,10-14H2,1-3H3,(H,19,21)
InChIKeyAMLYZKDNQAOYOE-UHFFFAOYSA-N
XLogP2.12
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.12
H-Bond Donors ≤ 51
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

2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111771490
N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119154241
2-methyl-1-(2-methylpropyl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111772918
2-methyl-1-(2-methylpropyl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111772917
1-cyclohexyl-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111770752
N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733022
1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(oxan-3-yl)urea
CID 75423072
1-amino-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119892622
2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111773379
N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119156536
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744931
N'-methyl-N-(pyridin-2-ylmethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744951

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide?
The IUPAC name of N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide (CID 119160818) is N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide is C/N=C(\NCc1nccn1CC(C)C)N1CCC2(CCOCC2)C1.
What is the InChIKey of N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide?
The InChIKey is AMLYZKDNQAOYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-15(2)13-22-9-7-20-16(22)12-21-17(19-3)23-8-4-18(14-23)5-10-24-11-6-18/h7,9,15H,4-6,8,10-14H2,1-3H3,(H,19,21).
What are the key properties of N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide?
N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide has a molecular weight of 333.48 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide is sourced from PubChem (CID 119160818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).