1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C18H25IN4OS — CID 111766462

IUPAC1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCc1ccnc(OCC2CC2)c1.I
InChIInChI=1S/C18H24N4OS.HI/c1-19-18(21-9-7-16-3-2-10-24-16)22-12-15-6-8-20-17(11-15)23-13-14-4-5-14;/h2-3,6,8,10-11,14H,4-5,7,9,12-13H2,1H3,(H2,19,21,22);1H
InChIKeyOYCARRBRUNXLKY-UHFFFAOYSA-N
MW472.40 g/mol
LogP3.46
Rot. Bonds8

About 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111766462) has the molecular formula C18H25IN4OS and a molecular weight of 472.40 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111766462
Molecular FormulaC18H25IN4OS
Molecular Weight472.40 g/mol
Exact Mass472.08
IUPAC Name1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCc1ccnc(OCC2CC2)c1.I
InChIInChI=1S/C18H24N4OS.HI/c1-19-18(21-9-7-16-3-2-10-24-16)22-12-15-6-8-20-17(11-15)23-13-14-4-5-14;/h2-3,6,8,10-11,14H,4-5,7,9,12-13H2,1H3,(H2,19,21,22);1H
InChIKeyOYCARRBRUNXLKY-UHFFFAOYSA-N
XLogP3.46
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111758635
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111759192
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111759080
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760051
1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine
CID 111762951
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260178
1-(cyclopropylmethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349588
1-(3-cyclohexyloxypropyl)-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine
CID 111768355
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111833487
2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111964972
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350315
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111766462) is 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NCc1ccnc(OCC2CC2)c1.I.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is OYCARRBRUNXLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.HI/c1-19-18(21-9-7-16-3-2-10-24-16)22-12-15-6-8-20-17(11-15)23-13-14-4-5-14;/h2-3,6,8,10-11,14H,4-5,7,9,12-13H2,1H3,(H2,19,21,22);1H.
What are the key properties of 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 472.40 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111766462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).