3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine

C13H28N4O — CID 104884628

IUPAC3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine
SMILESCCCN(CC1CC1)/C(=N/CCCOCC)NN
InChIInChI=1S/C13H28N4O/c1-3-9-17(11-12-6-7-12)13(16-14)15-8-5-10-18-4-2/h12H,3-11,14H2,1-2H3,(H,15,16)
InChIKeyPIAMLWRZQGMLPX-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.35
Rot. Bonds9

About 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine

3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine (PubChem CID 104884628) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine.

Molecular Properties

Compound Name3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine
PubChem CID104884628
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine
SMILESCCCN(CC1CC1)/C(=N/CCCOCC)NN
InChIInChI=1S/C13H28N4O/c1-3-9-17(11-12-6-7-12)13(16-14)15-8-5-10-18-4-2/h12H,3-11,14H2,1-2H3,(H,15,16)
InChIKeyPIAMLWRZQGMLPX-UHFFFAOYSA-N
XLogP1.35
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine?
The IUPAC name of 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine (CID 104884628) is 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine.
What is the SMILES notation for 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine?
The canonical SMILES for 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine is CCCN(CC1CC1)/C(=N/CCCOCC)NN.
What is the InChIKey of 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine?
The InChIKey is PIAMLWRZQGMLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-3-9-17(11-12-6-7-12)13(16-14)15-8-5-10-18-4-2/h12H,3-11,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine?
3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine has a molecular weight of 256.39 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine is sourced from PubChem (CID 104884628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).