N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide

C21H34N4O — CID 111744231

IUPACN'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide
SMILESC/N=C(\NCCCCn1c(C)cccc1=O)N1CCC2(CCCCC2)C1
InChIInChI=1S/C21H34N4O/c1-18-9-8-10-19(26)25(18)15-7-6-14-23-20(22-2)24-16-13-21(17-24)11-4-3-5-12-21/h8-10H,3-7,11-17H2,1-2H3,(H,22,23)
InChIKeyVPQLRTGAHYPKOL-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.17
Rot. Bonds5

About N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide

N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide (PubChem CID 111744231) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide
PubChem CID111744231
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC NameN'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide
SMILESC/N=C(\NCCCCn1c(C)cccc1=O)N1CCC2(CCCCC2)C1
InChIInChI=1S/C21H34N4O/c1-18-9-8-10-19(26)25(18)15-7-6-14-23-20(22-2)24-16-13-21(17-24)11-4-3-5-12-21/h8-10H,3-7,11-17H2,1-2H3,(H,22,23)
InChIKeyVPQLRTGAHYPKOL-UHFFFAOYSA-N
XLogP3.17
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994239
N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111745195
N-butyl-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744345
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 109469736
N-(3-anilinopropyl)-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733061
3-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide
CID 111744368
4-(4-methoxyphenyl)-N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 111243141
N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377576
N-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732656
N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745077
N'-methyl-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744761
N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234184

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide?
The IUPAC name of N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide (CID 111744231) is N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide is C/N=C(\NCCCCn1c(C)cccc1=O)N1CCC2(CCCCC2)C1.
What is the InChIKey of N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide?
The InChIKey is VPQLRTGAHYPKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-18-9-8-10-19(26)25(18)15-7-6-14-23-20(22-2)24-16-13-21(17-24)11-4-3-5-12-21/h8-10H,3-7,11-17H2,1-2H3,(H,22,23).
What are the key properties of N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide?
N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide has a molecular weight of 358.53 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide is sourced from PubChem (CID 111744231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).