1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide

C17H38IN5 — CID 111325263

IUPAC1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCCN(C)C(C)C.I
InChIInChI=1S/C17H37N5.HI/c1-16(2)21(4)15-11-20-17(18-3)19-10-9-14-22-12-7-5-6-8-13-22;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H
InChIKeyCCCWWRCDPKKBEF-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.38
Rot. Bonds8

About 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide

1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111325263) has the molecular formula C17H38IN5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
PubChem CID111325263
Molecular FormulaC17H38IN5
Molecular Weight439.43 g/mol
Exact Mass439.22
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCCN(C)C(C)C.I
InChIInChI=1S/C17H37N5.HI/c1-16(2)21(4)15-11-20-17(18-3)19-10-9-14-22-12-7-5-6-8-13-22;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H
InChIKeyCCCWWRCDPKKBEF-UHFFFAOYSA-N
XLogP2.38
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111838196
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416482
2-methyl-1-(5-methylhexyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111579931
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111325290
2-methyl-1-(4-methylpentyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416788
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325363
2-methyl-1-pentyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111129806
1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111324730
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111784975
2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111225836
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111325364
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019040

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide (CID 111325263) is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCCCCC1)NCCN(C)C(C)C.I.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is CCCWWRCDPKKBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5.HI/c1-16(2)21(4)15-11-20-17(18-3)19-10-9-14-22-12-7-5-6-8-13-22;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 439.43 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111325263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).