N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

C22H42IN5O — CID 119152904

IUPACN'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(N2CCCCC2)CCN(C)CC1)N1CCC2(CCOCC2)C1.I
InChIInChI=1S/C22H41N5O.HI/c1-23-20(26-15-6-21(19-26)9-16-28-17-10-21)24-18-22(7-13-25(2)14-8-22)27-11-4-3-5-12-27;/h3-19H2,1-2H3,(H,23,24);1H
InChIKeyZXVBNEROKKYEKU-UHFFFAOYSA-N
MW519.52 g/mol
LogP2.63
Rot. Bonds3

About N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (PubChem CID 119152904) has the molecular formula C22H42IN5O and a molecular weight of 519.52 g/mol. Its IUPAC name is N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
PubChem CID119152904
Molecular FormulaC22H42IN5O
Molecular Weight519.52 g/mol
Exact Mass519.24
IUPAC NameN'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(N2CCCCC2)CCN(C)CC1)N1CCC2(CCOCC2)C1.I
InChIInChI=1S/C22H41N5O.HI/c1-23-20(26-15-6-21(19-26)9-16-28-17-10-21)24-18-22(7-13-25(2)14-8-22)27-11-4-3-5-12-27;/h3-19H2,1-2H3,(H,23,24);1H
InChIKeyZXVBNEROKKYEKU-UHFFFAOYSA-N
XLogP2.63
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 52.63
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119156536
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111996739
4-acetyl-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119139362
N',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488100
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
N',4-dimethyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperidine-1-carboximidamide
CID 111497443
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119152828
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996894
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(oxan-4-yl)guanidine;hydroiodide
CID 119152536
1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111465417
3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111997198
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111492334

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (CID 119152904) is N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is C/N=C(\NCC1(N2CCCCC2)CCN(C)CC1)N1CCC2(CCOCC2)C1.I.
What is the InChIKey of N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The InChIKey is ZXVBNEROKKYEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O.HI/c1-23-20(26-15-6-21(19-26)9-16-28-17-10-21)24-18-22(7-13-25(2)14-8-22)27-11-4-3-5-12-27;/h3-19H2,1-2H3,(H,23,24);1H.
What are the key properties of N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide has a molecular weight of 519.52 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119152904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).