2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine

C17H35N3O2 — CID 111195694

IUPAC2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine
SMILESCCCCCC(C)N/C(=N/CC(O)COCC1CC1)NCC
InChIInChI=1S/C17H35N3O2/c1-4-6-7-8-14(3)20-17(18-5-2)19-11-16(21)13-22-12-15-9-10-15/h14-16,21H,4-13H2,1-3H3,(H2,18,19,20)
InChIKeyMAOGINAZGSKXIJ-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.30
Rot. Bonds12

About 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine

2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine (PubChem CID 111195694) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine
PubChem CID111195694
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Name2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine
SMILESCCCCCC(C)N/C(=N/CC(O)COCC1CC1)NCC
InChIInChI=1S/C17H35N3O2/c1-4-6-7-8-14(3)20-17(18-5-2)19-11-16(21)13-22-12-15-9-10-15/h14-16,21H,4-13H2,1-3H3,(H2,18,19,20)
InChIKeyMAOGINAZGSKXIJ-UHFFFAOYSA-N
XLogP2.30
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.30
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111762505
2-(cyclopropylmethyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195113
1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111762486
N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide
CID 111154732
1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethylguanidine
CID 111209320
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125934
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111362930
1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111195091
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
1-ethyl-3-heptan-2-yl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111195780
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine
CID 111212745
1-ethyl-3-heptan-2-yl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111195085

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine?
The IUPAC name of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine (CID 111195694) is 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine is CCCCCC(C)N/C(=N/CC(O)COCC1CC1)NCC.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine?
The InChIKey is MAOGINAZGSKXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-4-6-7-8-14(3)20-17(18-5-2)19-11-16(21)13-22-12-15-9-10-15/h14-16,21H,4-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine?
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine has a molecular weight of 313.49 g/mol, XLogP of 2.30, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-heptan-2-ylguanidine is sourced from PubChem (CID 111195694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).