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

C26H40IN5 — CID 109389699

IUPAC1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCC(Cc1ccccc1)c1ccccc1.I
InChIInChI=1S/C26H39N5.HI/c1-27-26(28-15-9-17-31-18-10-16-30(2)19-20-31)29-22-25(24-13-7-4-8-14-24)21-23-11-5-3-6-12-23;/h3-8,11-14,25H,9-10,15-22H2,1-2H3,(H2,27,28,29);1H
InChIKeyTYVKMMJLIDFHHC-UHFFFAOYSA-N
MW549.55 g/mol
LogP3.82
Rot. Bonds9

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

1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 109389699) has the molecular formula C26H40IN5 and a molecular weight of 549.55 g/mol. Its IUPAC name is 1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
PubChem CID109389699
Molecular FormulaC26H40IN5
Molecular Weight549.55 g/mol
Exact Mass549.23
IUPAC Name1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCC(Cc1ccccc1)c1ccccc1.I
InChIInChI=1S/C26H39N5.HI/c1-27-26(28-15-9-17-31-18-10-16-30(2)19-20-31)29-22-25(24-13-7-4-8-14-24)21-23-11-5-3-6-12-23;/h3-8,11-14,25H,9-10,15-22H2,1-2H3,(H2,27,28,29);1H
InChIKeyTYVKMMJLIDFHHC-UHFFFAOYSA-N
XLogP3.82
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 53.82
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-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 109389332
1-(2,3-diphenylpropyl)-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109389216
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948836
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342762
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677108
1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111233587
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111719510
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111136045
2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109389440
1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111324718
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111686690
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111361922

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (CID 109389699) is 1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCCN(C)CC1)NCC(Cc1ccccc1)c1ccccc1.I.
What is the InChIKey of 1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is TYVKMMJLIDFHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5.HI/c1-27-26(28-15-9-17-31-18-10-16-30(2)19-20-31)29-22-25(24-13-7-4-8-14-24)21-23-11-5-3-6-12-23;/h3-8,11-14,25H,9-10,15-22H2,1-2H3,(H2,27,28,29);1H.
What are the key properties of 1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 549.55 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109389699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).