1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C21H40N4O — CID 111756930

IUPAC1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCOC1CC(N/C(=N\C)NC2CCN(C(C)C)CC2)C12CCCCC2
InChIInChI=1S/C21H40N4O/c1-5-26-19-15-18(21(19)11-7-6-8-12-21)24-20(22-4)23-17-9-13-25(14-10-17)16(2)3/h16-19H,5-15H2,1-4H3,(H2,22,23,24)
InChIKeyRDAWRCNHIZRWOX-UHFFFAOYSA-N
MW364.58 g/mol
LogP3.15
Rot. Bonds5

About 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111756930) has the molecular formula C21H40N4O and a molecular weight of 364.58 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111756930
Molecular FormulaC21H40N4O
Molecular Weight364.58 g/mol
Exact Mass364.32
IUPAC Name1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCOC1CC(N/C(=N\C)NC2CCN(C(C)C)CC2)C12CCCCC2
InChIInChI=1S/C21H40N4O/c1-5-26-19-15-18(21(19)11-7-6-8-12-21)24-20(22-4)23-17-9-13-25(14-10-17)16(2)3/h16-19H,5-15H2,1-4H3,(H2,22,23,24)
InChIKeyRDAWRCNHIZRWOX-UHFFFAOYSA-N
XLogP3.15
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111756599
1-cyclobutyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 119154552
1-cyclopentyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 111756442
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine
CID 119162038
1-(1-cyclopropylpyrrolidin-3-yl)-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
CID 119162174
N-(3-ethoxyspiro[3.4]octan-1-yl)-1-propan-2-ylpiperidin-4-amine
CID 64864609
3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide
CID 119162509
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111756942
1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111756449
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317344
1-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109396788
(2R)-2-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]propan-1-ol
CID 114987255

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111756930) is 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCOC1CC(N/C(=N\C)NC2CCN(C(C)C)CC2)C12CCCCC2.
What is the InChIKey of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is RDAWRCNHIZRWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O/c1-5-26-19-15-18(21(19)11-7-6-8-12-21)24-20(22-4)23-17-9-13-25(14-10-17)16(2)3/h16-19H,5-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 364.58 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111756930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).