1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide

C18H32IN5 — CID 110964182

IUPAC1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCCCCC2)nc1)NC(C)(C)C.I
InChIInChI=1S/C18H31N5.HI/c1-18(2,3)22-17(19-4)21-14-15-9-10-16(20-13-15)23-11-7-5-6-8-12-23;/h9-10,13H,5-8,11-12,14H2,1-4H3,(H2,19,21,22);1H
InChIKeyTWBFODGDRYJMLE-UHFFFAOYSA-N
MW445.39 g/mol
LogP3.54
Rot. Bonds3

About 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide (PubChem CID 110964182) has the molecular formula C18H32IN5 and a molecular weight of 445.39 g/mol. Its IUPAC name is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
PubChem CID110964182
Molecular FormulaC18H32IN5
Molecular Weight445.39 g/mol
Exact Mass445.17
IUPAC Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCCCCC2)nc1)NC(C)(C)C.I
InChIInChI=1S/C18H31N5.HI/c1-18(2,3)22-17(19-4)21-14-15-9-10-16(20-13-15)23-11-7-5-6-8-12-23;/h9-10,13H,5-8,11-12,14H2,1-4H3,(H2,19,21,22);1H
InChIKeyTWBFODGDRYJMLE-UHFFFAOYSA-N
XLogP3.54
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111382654
1,2-dimethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110914853
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-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610506
tert-butyl N-[2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885588
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111710166
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110964184
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899420
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111595234
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967548
1-tert-butyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 110964469
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]-3-tert-butyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide (CID 110964182) is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCCCCC2)nc1)NC(C)(C)C.I.
What is the InChIKey of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide?
The InChIKey is TWBFODGDRYJMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5.HI/c1-18(2,3)22-17(19-4)21-14-15-9-10-16(20-13-15)23-11-7-5-6-8-12-23;/h9-10,13H,5-8,11-12,14H2,1-4H3,(H2,19,21,22);1H.
What are the key properties of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide?
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide has a molecular weight of 445.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110964182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).