1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine

C17H34N4O — CID 54738851

IUPAC1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC1CCN(C(C)C)C1)NCCCOCC
InChIInChI=1S/C17H34N4O/c1-5-9-18-17(19-10-7-12-22-6-2)20-13-16-8-11-21(14-16)15(3)4/h5,15-16H,1,6-14H2,2-4H3,(H2,18,19,20)
InChIKeyBGNDBSUVARRAJD-UHFFFAOYSA-N
MW310.49 g/mol
LogP1.86
Rot. Bonds10

About 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine

1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine (PubChem CID 54738851) has the molecular formula C17H34N4O and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine
PubChem CID54738851
Molecular FormulaC17H34N4O
Molecular Weight310.49 g/mol
Exact Mass310.27
IUPAC Name1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC1CCN(C(C)C)C1)NCCCOCC
InChIInChI=1S/C17H34N4O/c1-5-9-18-17(19-10-7-12-22-6-2)20-13-16-8-11-21(14-16)15(3)4/h5,15-16H,1,6-14H2,2-4H3,(H2,18,19,20)
InChIKeyBGNDBSUVARRAJD-UHFFFAOYSA-N
XLogP1.86
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111397779
2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222685
1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine
CID 110982009
1-amino-3-ethyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]guanidine
CID 104884569
1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111418316
1-amino-3-(3-ethoxypropyl)-2-[(1-ethylpiperidin-4-yl)methyl]guanidine
CID 104885124
1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110977655
1-(3-ethoxypropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317829
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111399642
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111894435
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111223683
N-(3-ethoxypropyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734385

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine (CID 54738851) is 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\CC1CCN(C(C)C)C1)NCCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine?
The InChIKey is BGNDBSUVARRAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O/c1-5-9-18-17(19-10-7-12-22-6-2)20-13-16-8-11-21(14-16)15(3)4/h5,15-16H,1,6-14H2,2-4H3,(H2,18,19,20).
What are the key properties of 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine?
1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine has a molecular weight of 310.49 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 54738851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).