1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide

C22H47IN6 — CID 111937360

IUPAC1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(C(C)CN/C(=N\C)NCC(C(C)C)N2CCCCCC2)CC1.I
InChIInChI=1S/C22H46N6.HI/c1-6-26-13-15-27(16-14-26)20(4)17-24-22(23-5)25-18-21(19(2)3)28-11-9-7-8-10-12-28;/h19-21H,6-18H2,1-5H3,(H2,23,24,25);1H
InChIKeyDTZTVIOFLYXXIR-UHFFFAOYSA-N
MW522.56 g/mol
LogP2.70
Rot. Bonds8

About 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide

1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111937360) has the molecular formula C22H47IN6 and a molecular weight of 522.56 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
PubChem CID111937360
Molecular FormulaC22H47IN6
Molecular Weight522.56 g/mol
Exact Mass522.29
IUPAC Name1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(C(C)CN/C(=N\C)NCC(C(C)C)N2CCCCCC2)CC1.I
InChIInChI=1S/C22H46N6.HI/c1-6-26-13-15-27(16-14-26)20(4)17-24-22(23-5)25-18-21(19(2)3)28-11-9-7-8-10-12-28;/h19-21H,6-18H2,1-5H3,(H2,23,24,25);1H
InChIKeyDTZTVIOFLYXXIR-UHFFFAOYSA-N
XLogP2.70
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 52.70
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-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 110957277
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411430
1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110927044
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605205
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943427
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111692770
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111056108
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111127583
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111236032
1-[(2-chlorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111173947
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111868554
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134096

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide (CID 111937360) is 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide is CCN1CCN(C(C)CN/C(=N\C)NCC(C(C)C)N2CCCCCC2)CC1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is DTZTVIOFLYXXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N6.HI/c1-6-26-13-15-27(16-14-26)20(4)17-24-22(23-5)25-18-21(19(2)3)28-11-9-7-8-10-12-28;/h19-21H,6-18H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide?
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 522.56 g/mol, XLogP of 2.70, 8 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)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111937360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).