2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine

C12H25N3O — CID 111222685

IUPAC2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CC1)NCCCOCC
InChIInChI=1S/C12H25N3O/c1-3-13-12(15-10-11-6-7-11)14-8-5-9-16-4-2/h11H,3-10H2,1-2H3,(H2,13,14,15)
InChIKeyGVTHUAVODXDDRH-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.38
Rot. Bonds8

About 2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine

2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine (PubChem CID 111222685) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine
PubChem CID111222685
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CC1)NCCCOCC
InChIInChI=1S/C12H25N3O/c1-3-13-12(15-10-11-6-7-11)14-8-5-9-16-4-2/h11H,3-10H2,1-2H3,(H2,13,14,15)
InChIKeyGVTHUAVODXDDRH-UHFFFAOYSA-N
XLogP1.38
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.38
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'}

Analyze 2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405529
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111405548
1-(4-ethoxybutyl)-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111945706
2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128884
1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine
CID 111944821
1-(3-ethoxypropyl)-3-ethyl-2-propylguanidine
CID 111224259
1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine
CID 104888608
1-(4-ethoxybutyl)-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559443
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
CID 111789635
1-(3-ethoxypropyl)-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111223339
methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111868883
1-amino-3-(3-ethoxypropyl)-2-[(1-ethylpiperidin-4-yl)methyl]guanidine
CID 104885124

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine?
The IUPAC name of 2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine (CID 111222685) is 2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine?
The canonical SMILES for 2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine is CCN/C(=N\CC1CC1)NCCCOCC.
What is the InChIKey of 2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine?
The InChIKey is GVTHUAVODXDDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-3-13-12(15-10-11-6-7-11)14-8-5-9-16-4-2/h11H,3-10H2,1-2H3,(H2,13,14,15).
What are the key properties of 2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine?
2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine has a molecular weight of 227.35 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine is sourced from PubChem (CID 111222685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).