1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C20H30IN5S — CID 111899420

IUPAC1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCCCCC2)nc1)NCc1ccc(C)s1.I
InChIInChI=1S/C20H29N5S.HI/c1-16-7-9-18(26-16)15-24-20(21-2)23-14-17-8-10-19(22-13-17)25-11-5-3-4-6-12-25;/h7-10,13H,3-6,11-12,14-15H2,1-2H3,(H2,21,23,24);1H
InChIKeyANDCHBCZPFSBED-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.32
Rot. Bonds5

About 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111899420) has the molecular formula C20H30IN5S and a molecular weight of 499.47 g/mol. Its IUPAC name is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111899420
Molecular FormulaC20H30IN5S
Molecular Weight499.47 g/mol
Exact Mass499.13
IUPAC Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCCCCC2)nc1)NCc1ccc(C)s1.I
InChIInChI=1S/C20H29N5S.HI/c1-16-7-9-18(26-16)15-24-20(21-2)23-14-17-8-10-19(22-13-17)25-11-5-3-4-6-12-25;/h7-10,13H,3-6,11-12,14-15H2,1-2H3,(H2,21,23,24);1H
InChIKeyANDCHBCZPFSBED-UHFFFAOYSA-N
XLogP4.32
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.32
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-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957951
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111899290
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899161
1,2-dimethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110914853
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110964182
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125338
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967548
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111843418
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899298
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898044
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610506
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973167

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111899420) is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCCCCC2)nc1)NCc1ccc(C)s1.I.
What is the InChIKey of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is ANDCHBCZPFSBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S.HI/c1-16-7-9-18(26-16)15-24-20(21-2)23-14-17-8-10-19(22-13-17)25-11-5-3-4-6-12-25;/h7-10,13H,3-6,11-12,14-15H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 499.47 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111899420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).