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

C20H30IN5S — CID 111984578

IUPAC1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N2CCCCCC2)c1)NC(C)c1cccs1.I
InChIInChI=1S/C20H29N5S.HI/c1-16(18-8-7-13-26-18)24-20(21-2)23-15-17-9-10-22-19(14-17)25-11-5-3-4-6-12-25;/h7-10,13-14,16H,3-6,11-12,15H2,1-2H3,(H2,21,23,24);1H
InChIKeyUBMUMCOVVVJEEP-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.57
Rot. Bonds5

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

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111984578) has the molecular formula C20H30IN5S and a molecular weight of 499.47 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111984578
Molecular FormulaC20H30IN5S
Molecular Weight499.47 g/mol
Exact Mass499.13
IUPAC Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N2CCCCCC2)c1)NC(C)c1cccs1.I
InChIInChI=1S/C20H29N5S.HI/c1-16(18-8-7-13-26-18)24-20(21-2)23-15-17-9-10-22-19(14-17)25-11-5-3-4-6-12-25;/h7-10,13-14,16H,3-6,11-12,15H2,1-2H3,(H2,21,23,24);1H
InChIKeyUBMUMCOVVVJEEP-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
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-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
1-butan-2-yl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110946016
2-methyl-1-(5-methylhexan-2-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111204567
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111985036
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111298489
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111766174
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(1R)-1-thiophen-2-ylethyl]urea
CID 36974773
1-(2-ethylbutyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111891760
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111877876
1-cyclohexyl-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110959200
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258993

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111984578) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCc1ccnc(N2CCCCCC2)c1)NC(C)c1cccs1.I.
What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is UBMUMCOVVVJEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S.HI/c1-16(18-8-7-13-26-18)24-20(21-2)23-15-17-9-10-22-19(14-17)25-11-5-3-4-6-12-25;/h7-10,13-14,16H,3-6,11-12,15H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 499.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111984578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).