1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine

C12H27N5O — CID 104882529

IUPAC1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine
SMILESCCOCCC/N=C(\NN)NCCN1CCCC1
InChIInChI=1S/C12H27N5O/c1-2-18-11-5-6-14-12(16-13)15-7-10-17-8-3-4-9-17/h2-11,13H2,1H3,(H2,14,15,16)
InChIKeyOELSSFUXYKMHTQ-UHFFFAOYSA-N
MW257.38 g/mol
LogP-0.08
Rot. Bonds8

About 1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine

1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 104882529) has the molecular formula C12H27N5O and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine
PubChem CID104882529
Molecular FormulaC12H27N5O
Molecular Weight257.38 g/mol
Exact Mass257.22
IUPAC Name1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine
SMILESCCOCCC/N=C(\NN)NCCN1CCCC1
InChIInChI=1S/C12H27N5O/c1-2-18-11-5-6-14-12(16-13)15-7-10-17-8-3-4-9-17/h2-11,13H2,1H3,(H2,14,15,16)
InChIKeyOELSSFUXYKMHTQ-UHFFFAOYSA-N
XLogP-0.08
TPSA74.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine (CID 104882529) is 1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine is CCOCCC/N=C(\NN)NCCN1CCCC1.
What is the InChIKey of 1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is OELSSFUXYKMHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N5O/c1-2-18-11-5-6-14-12(16-13)15-7-10-17-8-3-4-9-17/h2-11,13H2,1H3,(H2,14,15,16).
What are the key properties of 1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine?
1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 257.38 g/mol, XLogP of -0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 104882529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).