1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide

C13H30IN3O2 — CID 111125934

IUPAC1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC(C)C)NC(C)C.I
InChIInChI=1S/C13H29N3O2.HI/c1-6-14-13(16-11(4)5)15-7-12(17)9-18-8-10(2)3;/h10-12,17H,6-9H2,1-5H3,(H2,14,15,16);1H
InChIKeyGPNBMKQRTYVBTF-UHFFFAOYSA-N
MW387.31 g/mol
LogP1.60
Rot. Bonds8

About 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide

1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111125934) has the molecular formula C13H30IN3O2 and a molecular weight of 387.31 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111125934
Molecular FormulaC13H30IN3O2
Molecular Weight387.31 g/mol
Exact Mass387.14
IUPAC Name1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC(C)C)NC(C)C.I
InChIInChI=1S/C13H29N3O2.HI/c1-6-14-13(16-11(4)5)15-7-12(17)9-18-8-10(2)3;/h10-12,17H,6-9H2,1-5H3,(H2,14,15,16);1H
InChIKeyGPNBMKQRTYVBTF-UHFFFAOYSA-N
XLogP1.60
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 51.60
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125004
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471203
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111321783
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111386329
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111260924
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-naphthalen-2-ylethyl)guanidine
CID 111321784
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125537
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017960
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017961
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000790
N-ethyl-N'-[2-hydroxy-3-(2-methylpropoxy)propyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111210256
2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126713

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide (CID 111125934) is 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\CC(O)COCC(C)C)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is GPNBMKQRTYVBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2.HI/c1-6-14-13(16-11(4)5)15-7-12(17)9-18-8-10(2)3;/h10-12,17H,6-9H2,1-5H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 387.31 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111125934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).