1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide

C18H32IN5O2 — CID 111091659

IUPAC1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCN2CCCN(C)CC2)cc1OC.I
InChIInChI=1S/C18H31N5O2.HI/c1-22-9-5-11-23(13-12-22)10-4-8-20-18(19)21-15-6-7-16(24-2)17(14-15)25-3;/h6-7,14H,4-5,8-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyHUBQEGITJMERJH-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.08
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111091659) has the molecular formula C18H32IN5O2 and a molecular weight of 477.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
PubChem CID111091659
Molecular FormulaC18H32IN5O2
Molecular Weight477.39 g/mol
Exact Mass477.16
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCN2CCCN(C)CC2)cc1OC.I
InChIInChI=1S/C18H31N5O2.HI/c1-22-9-5-11-23(13-12-22)10-4-8-20-18(19)21-15-6-7-16(24-2)17(14-15)25-3;/h6-7,14H,4-5,8-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyHUBQEGITJMERJH-UHFFFAOYSA-N
XLogP2.08
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-4-methoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091691
1-(2,5-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111091666
1-(3,4-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057206
1-(3,4-dimethoxyphenyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111059687
1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111071042
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034741
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111059158
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111059159
1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067185
1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111060169
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111071061
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111066825

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (CID 111091659) is 1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCN2CCCN(C)CC2)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is HUBQEGITJMERJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2.HI/c1-22-9-5-11-23(13-12-22)10-4-8-20-18(19)21-15-6-7-16(24-2)17(14-15)25-3;/h6-7,14H,4-5,8-13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111091659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).