1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide

C13H26IN3O — CID 111998574

IUPAC1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCC1)NCC1CC1.I
InChIInChI=1S/C13H25N3O.HI/c1-2-14-12(15-9-11-5-6-11)16-10-13(17)7-3-4-8-13;/h11,17H,2-10H2,1H3,(H2,14,15,16);1H
InChIKeyXKTXPFDIXXFFHT-UHFFFAOYSA-N
MW367.28 g/mol
LogP1.87
Rot. Bonds5

About 1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide

1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111998574) has the molecular formula C13H26IN3O and a molecular weight of 367.28 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111998574
Molecular FormulaC13H26IN3O
Molecular Weight367.28 g/mol
Exact Mass367.11
IUPAC Name1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCC1)NCC1CC1.I
InChIInChI=1S/C13H25N3O.HI/c1-2-14-12(15-9-11-5-6-11)16-10-13(17)7-3-4-8-13;/h11,17H,2-10H2,1H3,(H2,14,15,16);1H
InChIKeyXKTXPFDIXXFFHT-UHFFFAOYSA-N
XLogP1.87
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 51.87
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111982761
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476862
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111260913
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111261925
tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111999128
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111995365
1-cyclopentyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111833833
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(4-methylcyclohexyl)guanidine
CID 111255763
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548640
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111839912
1-ethyl-3-(3-ethylcyclohexyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111995647
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404749

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide (CID 111998574) is 1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(O)CCCC1)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is XKTXPFDIXXFFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O.HI/c1-2-14-12(15-9-11-5-6-11)16-10-13(17)7-3-4-8-13;/h11,17H,2-10H2,1H3,(H2,14,15,16);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 367.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111998574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).