2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C19H31IN4O3S — CID 111142858

IUPAC2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC2CCCCC2)nc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H30N4O3S.HI/c1-2-20-19(23-16-10-11-27(24,25)14-16)22-13-15-8-9-18(21-12-15)26-17-6-4-3-5-7-17;/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3,(H2,20,22,23);1H
InChIKeyQNYLRFIQLQLDOX-UHFFFAOYSA-N
MW522.45 g/mol
LogP2.65
Rot. Bonds6

About 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111142858) has the molecular formula C19H31IN4O3S and a molecular weight of 522.45 g/mol. Its IUPAC name is 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
PubChem CID111142858
Molecular FormulaC19H31IN4O3S
Molecular Weight522.45 g/mol
Exact Mass522.12
IUPAC Name2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC2CCCCC2)nc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H30N4O3S.HI/c1-2-20-19(23-16-10-11-27(24,25)14-16)22-13-15-8-9-18(21-12-15)26-17-6-4-3-5-7-17;/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3,(H2,20,22,23);1H
InChIKeyQNYLRFIQLQLDOX-UHFFFAOYSA-N
XLogP2.65
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110987722
2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178474
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140488
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111141957
2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524378
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139281
2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137082
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111140292
2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706254
1-cyclopropyl-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 110989321
1-cyclopentyl-2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110989668

Frequently Asked Questions

What is the IUPAC name of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111142858) is 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC2CCCCC2)nc1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The InChIKey is QNYLRFIQLQLDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S.HI/c1-2-20-19(23-16-10-11-27(24,25)14-16)22-13-15-8-9-18(21-12-15)26-17-6-4-3-5-7-17;/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3,(H2,20,22,23);1H.
What are the key properties of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 522.45 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111142858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).