1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C20H29IN4OS — CID 111581310

IUPAC1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCC2CC2)nc1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C20H28N4OS.HI/c1-20(2,17-5-4-10-26-17)14-24-19(21-3)23-12-16-8-9-18(22-11-16)25-13-15-6-7-15;/h4-5,8-11,15H,6-7,12-14H2,1-3H3,(H2,21,23,24);1H
InChIKeyRQKLHZFVWPXNJA-UHFFFAOYSA-N
MW500.45 g/mol
LogP4.19
Rot. Bonds8

About 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111581310) has the molecular formula C20H29IN4OS and a molecular weight of 500.45 g/mol. Its IUPAC name is 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111581310
Molecular FormulaC20H29IN4OS
Molecular Weight500.45 g/mol
Exact Mass500.11
IUPAC Name1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCC2CC2)nc1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C20H28N4OS.HI/c1-20(2,17-5-4-10-26-17)14-24-19(21-3)23-12-16-8-9-18(22-11-16)25-13-15-6-7-15;/h4-5,8-11,15H,6-7,12-14H2,1-3H3,(H2,21,23,24);1H
InChIKeyRQKLHZFVWPXNJA-UHFFFAOYSA-N
XLogP4.19
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 54.19
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-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968587
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320913
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977657
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181887
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111576577
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525436
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899891
1-butyl-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111150030
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111536202
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871076
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582574
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581179

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111581310) is 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(OCC2CC2)nc1)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is RQKLHZFVWPXNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.HI/c1-20(2,17-5-4-10-26-17)14-24-19(21-3)23-12-16-8-9-18(22-11-16)25-13-15-6-7-15;/h4-5,8-11,15H,6-7,12-14H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111581310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).