1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine

C13H26N4 — CID 136926002

IUPAC1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
SMILESC=CCN/C(=N/CCCN1CCCC1)NCC
InChIInChI=1S/C13H26N4/c1-3-8-15-13(14-4-2)16-9-7-12-17-10-5-6-11-17/h3H,1,4-12H2,2H3,(H2,14,15,16)
InChIKeyPYTRQRLNMHZKRY-UHFFFAOYSA-N
MW238.38 g/mol
LogP1.21
Rot. Bonds7

About 1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine

1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 136926002) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID136926002
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Name1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
SMILESC=CCN/C(=N/CCCN1CCCC1)NCC
InChIInChI=1S/C13H26N4/c1-3-8-15-13(14-4-2)16-9-7-12-17-10-5-6-11-17/h3H,1,4-12H2,2H3,(H2,14,15,16)
InChIKeyPYTRQRLNMHZKRY-UHFFFAOYSA-N
XLogP1.21
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 71879087
2-(2-Methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 71931267
2-(2-Methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 71931268
1-Butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 75462595
1-Butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 75462596
1-butyl-3-prop-2-enyl-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 96014335
1-butyl-3-prop-2-enyl-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 96014336
1-Ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110980591
2-Methyl-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110982002
2-Methyl-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110982003
1-Ethyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110982004
1-Ethyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110982005

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine (CID 136926002) is 1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine is C=CCN/C(=N/CCCN1CCCC1)NCC.
What is the InChIKey of 1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is PYTRQRLNMHZKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-3-8-15-13(14-4-2)16-9-7-12-17-10-5-6-11-17/h3H,1,4-12H2,2H3,(H2,14,15,16).
What are the key properties of 1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine?
1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 238.38 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-enyl-2-(3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 136926002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).