N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide

C22H32ClN3O — CID 111733295

IUPACN-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESC/N=C(\NCC1(c2cccc(Cl)c2)CCOCC1)N1CCC2(CCCC2)C1
InChIInChI=1S/C22H32ClN3O/c1-24-20(26-12-9-21(17-26)7-2-3-8-21)25-16-22(10-13-27-14-11-22)18-5-4-6-19(23)15-18/h4-6,15H,2-3,7-14,16-17H2,1H3,(H,24,25)
InChIKeyVSJVLGNDXLULAS-UHFFFAOYSA-N
MW389.97 g/mol
LogP4.23
Rot. Bonds3

About N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide

N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide (PubChem CID 111733295) has the molecular formula C22H32ClN3O and a molecular weight of 389.97 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
PubChem CID111733295
Molecular FormulaC22H32ClN3O
Molecular Weight389.97 g/mol
Exact Mass389.22
IUPAC NameN-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESC/N=C(\NCC1(c2cccc(Cl)c2)CCOCC1)N1CCC2(CCCC2)C1
InChIInChI=1S/C22H32ClN3O/c1-24-20(26-12-9-21(17-26)7-2-3-8-21)25-16-22(10-13-27-14-11-22)18-5-4-6-19(23)15-18/h4-6,15H,2-3,7-14,16-17H2,1H3,(H,24,25)
InChIKeyVSJVLGNDXLULAS-UHFFFAOYSA-N
XLogP4.23
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.97
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide?
The IUPAC name of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide (CID 111733295) is N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide.
What is the SMILES notation for N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide?
The canonical SMILES for N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide is C/N=C(\NCC1(c2cccc(Cl)c2)CCOCC1)N1CCC2(CCCC2)C1.
What is the InChIKey of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide?
The InChIKey is VSJVLGNDXLULAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O/c1-24-20(26-12-9-21(17-26)7-2-3-8-21)25-16-22(10-13-27-14-11-22)18-5-4-6-19(23)15-18/h4-6,15H,2-3,7-14,16-17H2,1H3,(H,24,25).
What are the key properties of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide?
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide has a molecular weight of 389.97 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide is sourced from PubChem (CID 111733295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).