4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide

C20H28N4O3 — CID 95349619

IUPAC4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide
SMILESCc1cccc(C)c1OCCO/N=C(/N)C1=C(N)C2(CCCC2)N(C)C1=O
InChIInChI=1S/C20H28N4O3/c1-13-7-6-8-14(2)16(13)26-11-12-27-23-18(22)15-17(21)20(9-4-5-10-20)24(3)19(15)25/h6-8H,4-5,9-12,21H2,1-3H3,(H2,22,23)
InChIKeyLBNGIKSBWWANRJ-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.97
Rot. Bonds6

About 4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide

4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide (PubChem CID 95349619) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide
PubChem CID95349619
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide
SMILESCc1cccc(C)c1OCCO/N=C(/N)C1=C(N)C2(CCCC2)N(C)C1=O
InChIInChI=1S/C20H28N4O3/c1-13-7-6-8-14(2)16(13)26-11-12-27-23-18(22)15-17(21)20(9-4-5-10-20)24(3)19(15)25/h6-8H,4-5,9-12,21H2,1-3H3,(H2,22,23)
InChIKeyLBNGIKSBWWANRJ-UHFFFAOYSA-N
XLogP1.97
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide?
The IUPAC name of 4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide (CID 95349619) is 4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide is Cc1cccc(C)c1OCCO/N=C(/N)C1=C(N)C2(CCCC2)N(C)C1=O.
What is the InChIKey of 4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide?
The InChIKey is LBNGIKSBWWANRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-13-7-6-8-14(2)16(13)26-11-12-27-23-18(22)15-17(21)20(9-4-5-10-20)24(3)19(15)25/h6-8H,4-5,9-12,21H2,1-3H3,(H2,22,23).
What are the key properties of 4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide?
4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide has a molecular weight of 372.47 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide is sourced from PubChem (CID 95349619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).