N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide

C19H32N6 — CID 75424272

IUPACN'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide
SMILESCCN/C(=N\Cc1nnc2n1CCC2)N1CCC2(CCC(C)CC2)C1
InChIInChI=1S/C19H32N6/c1-3-20-18(21-13-17-23-22-16-5-4-11-25(16)17)24-12-10-19(14-24)8-6-15(2)7-9-19/h15H,3-14H2,1-2H3,(H,20,21)
InChIKeyJRXDEALDTBAHGY-UHFFFAOYSA-N
MW344.51 g/mol
LogP2.59
Rot. Bonds3

About N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide

N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide (PubChem CID 75424272) has the molecular formula C19H32N6 and a molecular weight of 344.51 g/mol. Its IUPAC name is N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide.

Molecular Properties

Compound NameN'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide
PubChem CID75424272
Molecular FormulaC19H32N6
Molecular Weight344.51 g/mol
Exact Mass344.27
IUPAC NameN'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide
SMILESCCN/C(=N\Cc1nnc2n1CCC2)N1CCC2(CCC(C)CC2)C1
InChIInChI=1S/C19H32N6/c1-3-20-18(21-13-17-23-22-16-5-4-11-25(16)17)24-12-10-19(14-24)8-6-15(2)7-9-19/h15H,3-14H2,1-2H3,(H,20,21)
InChIKeyJRXDEALDTBAHGY-UHFFFAOYSA-N
XLogP2.59
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 52.59
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide?
The IUPAC name of N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide (CID 75424272) is N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide.
What is the SMILES notation for N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide?
The canonical SMILES for N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide is CCN/C(=N\Cc1nnc2n1CCC2)N1CCC2(CCC(C)CC2)C1.
What is the InChIKey of N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide?
The InChIKey is JRXDEALDTBAHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6/c1-3-20-18(21-13-17-23-22-16-5-4-11-25(16)17)24-12-10-19(14-24)8-6-15(2)7-9-19/h15H,3-14H2,1-2H3,(H,20,21).
What are the key properties of N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide?
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide has a molecular weight of 344.51 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-8-methyl-2-azaspiro[4.5]decane-2-carboximidamide is sourced from PubChem (CID 75424272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).