2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C16H29N3O — CID 109386091

IUPAC2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCC1=CCCC1)N(C)CC1CCOC1
InChIInChI=1S/C16H29N3O/c1-3-17-16(18-10-8-14-6-4-5-7-14)19(2)12-15-9-11-20-13-15/h6,15H,3-5,7-13H2,1-2H3,(H,17,18)
InChIKeyYXRJKIBFHNVWCD-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.42
Rot. Bonds6

About 2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386091) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386091
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCC1=CCCC1)N(C)CC1CCOC1
InChIInChI=1S/C16H29N3O/c1-3-17-16(18-10-8-14-6-4-5-7-14)19(2)12-15-9-11-20-13-15/h6,15H,3-5,7-13H2,1-2H3,(H,17,18)
InChIKeyYXRJKIBFHNVWCD-UHFFFAOYSA-N
XLogP2.42
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109381419
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine
CID 109381420
2-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381997
2-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381998
3-[2-(Cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383951
3-[2-(Cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383952
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109384131
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine
CID 109384132
3-[2-(Cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385136
3-[2-(Cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385137
2-[2-(Cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386090
1-[2-(Cyclopenten-1-yl)ethyl]-3-ethyl-2-[(2-methyloxolan-2-yl)methyl]guanidine
CID 109596570

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109386091) is 2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCC1=CCCC1)N(C)CC1CCOC1.
What is the InChIKey of 2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is YXRJKIBFHNVWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-3-17-16(18-10-8-14-6-4-5-7-14)19(2)12-15-9-11-20-13-15/h6,15H,3-5,7-13H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 279.43 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).