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

C19H34IN5 — CID 111159072

IUPAC3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1ccc(N2CCCCCC2)nc1.I
InChIInChI=1S/C19H33N5.HI/c1-4-5-12-23(3)19(20-2)22-16-17-10-11-18(21-15-17)24-13-8-6-7-9-14-24;/h10-11,15H,4-9,12-14,16H2,1-3H3,(H,20,22);1H
InChIKeyQXUDSACQOSKIAV-UHFFFAOYSA-N
MW459.42 g/mol
LogP3.89
Rot. Bonds6

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

3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 111159072) has the molecular formula C19H34IN5 and a molecular weight of 459.42 g/mol. Its IUPAC name is 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
PubChem CID111159072
Molecular FormulaC19H34IN5
Molecular Weight459.42 g/mol
Exact Mass459.19
IUPAC Name3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1ccc(N2CCCCCC2)nc1.I
InChIInChI=1S/C19H33N5.HI/c1-4-5-12-23(3)19(20-2)22-16-17-10-11-18(21-15-17)24-13-8-6-7-9-14-24;/h10-11,15H,4-9,12-14,16H2,1-3H3,(H,20,22);1H
InChIKeyQXUDSACQOSKIAV-UHFFFAOYSA-N
XLogP3.89
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
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

1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111289698
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111275434
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111294976
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111307682
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(6-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119131545
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110964182
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
1,2-dimethyl-1-pent-4-enyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109497734
1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109499481
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111158056

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide (CID 111159072) is 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide is CCCCN(C)/C(=N\C)NCc1ccc(N2CCCCCC2)nc1.I.
What is the InChIKey of 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is QXUDSACQOSKIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5.HI/c1-4-5-12-23(3)19(20-2)22-16-17-10-11-18(21-15-17)24-13-8-6-7-9-14-24;/h10-11,15H,4-9,12-14,16H2,1-3H3,(H,20,22);1H.
What are the key properties of 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide?
3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 459.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111159072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).