N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine

C16H27N3O — CID 65294323

IUPACN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(NC(C)c2cnn(C)c2C)C12CCC2
InChIInChI=1S/C16H27N3O/c1-5-20-15-9-14(16(15)7-6-8-16)18-11(2)13-10-17-19(4)12(13)3/h10-11,14-15,18H,5-9H2,1-4H3
InChIKeyAGOTWSAITLJWCA-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.73
Rot. Bonds5

About N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine

N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine (PubChem CID 65294323) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine.

Molecular Properties

Compound NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine
PubChem CID65294323
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(NC(C)c2cnn(C)c2C)C12CCC2
InChIInChI=1S/C16H27N3O/c1-5-20-15-9-14(16(15)7-6-8-16)18-11(2)13-10-17-19(4)12(13)3/h10-11,14-15,18H,5-9H2,1-4H3
InChIKeyAGOTWSAITLJWCA-UHFFFAOYSA-N
XLogP2.73
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine (CID 65294323) is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine.
What is the SMILES notation for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The canonical SMILES for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine is CCOC1CC(NC(C)c2cnn(C)c2C)C12CCC2.
What is the InChIKey of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The InChIKey is AGOTWSAITLJWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-20-15-9-14(16(15)7-6-8-16)18-11(2)13-10-17-19(4)12(13)3/h10-11,14-15,18H,5-9H2,1-4H3.
What are the key properties of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine?
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine is sourced from PubChem (CID 65294323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).