2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine

C15H28N4O — CID 111548537

IUPAC2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
SMILESC=CCN/C(=N\C)NCC1(N2CCCC2)CCOCC1
InChIInChI=1S/C15H28N4O/c1-3-8-17-14(16-2)18-13-15(6-11-20-12-7-15)19-9-4-5-10-19/h3H,1,4-13H2,2H3,(H2,16,17,18)
InChIKeyPGBKOKWRUPQJCI-UHFFFAOYSA-N
MW280.42 g/mol
LogP0.98
Rot. Bonds5

About 2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine

2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine (PubChem CID 111548537) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
PubChem CID111548537
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC Name2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
SMILESC=CCN/C(=N\C)NCC1(N2CCCC2)CCOCC1
InChIInChI=1S/C15H28N4O/c1-3-8-17-14(16-2)18-13-15(6-11-20-12-7-15)19-9-4-5-10-19/h3H,1,4-13H2,2H3,(H2,16,17,18)
InChIKeyPGBKOKWRUPQJCI-UHFFFAOYSA-N
XLogP0.98
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-propyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836461
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834817
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836607
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111835665
2-methyl-1-[(1-methylcyclopentyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111759252
2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111838498
1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 119156066
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111839301
N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119156536
1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 119155904
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(oxan-4-yl)guanidine;hydroiodide
CID 119152536

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine (CID 111548537) is 2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine is C=CCN/C(=N\C)NCC1(N2CCCC2)CCOCC1.
What is the InChIKey of 2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The InChIKey is PGBKOKWRUPQJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O/c1-3-8-17-14(16-2)18-13-15(6-11-20-12-7-15)19-9-4-5-10-19/h3H,1,4-13H2,2H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine has a molecular weight of 280.42 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111548537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).