2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine

C12H23N3O — CID 111137493

IUPAC2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CC1)NCC1CCCO1
InChIInChI=1S/C12H23N3O/c1-2-13-12(14-8-10-5-6-10)15-9-11-4-3-7-16-11/h10-11H,2-9H2,1H3,(H2,13,14,15)
InChIKeyJCGHGELIQLCZLY-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.13
Rot. Bonds5

About 2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine

2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111137493) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111137493
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CC1)NCC1CCCO1
InChIInChI=1S/C12H23N3O/c1-2-13-12(14-8-10-5-6-10)15-9-11-4-3-7-16-11/h10-11H,2-9H2,1H3,(H2,13,14,15)
InChIKeyJCGHGELIQLCZLY-UHFFFAOYSA-N
XLogP1.13
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(oxolan-2-ylmethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111136824
2-(2-bromoprop-2-enyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 119130003
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138357
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111606489
1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 110965796
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139622
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111136768
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111780806
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 86770911
1-ethyl-2-(oxolan-2-ylmethyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111137940
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (CID 111137493) is 2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CC1)NCC1CCCO1.
What is the InChIKey of 2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is JCGHGELIQLCZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-2-13-12(14-8-10-5-6-10)15-9-11-4-3-7-16-11/h10-11H,2-9H2,1H3,(H2,13,14,15).
What are the key properties of 2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 225.34 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111137493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).