1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine

C20H34ClN5O — CID 111680502

IUPAC1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C20H34ClN5O/c1-17(27-19-8-6-18(21)7-9-19)16-24-20(22-2)23-10-4-12-26-13-5-11-25(3)14-15-26/h6-9,17H,4-5,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyZEGRXRTXKFZRNT-UHFFFAOYSA-N
MW395.98 g/mol
LogP2.30
Rot. Bonds8

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

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (PubChem CID 111680502) has the molecular formula C20H34ClN5O and a molecular weight of 395.98 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
PubChem CID111680502
Molecular FormulaC20H34ClN5O
Molecular Weight395.98 g/mol
Exact Mass395.25
IUPAC Name1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C20H34ClN5O/c1-17(27-19-8-6-18(21)7-9-19)16-24-20(22-2)23-10-4-12-26-13-5-11-25(3)14-15-26/h6-9,17H,4-5,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyZEGRXRTXKFZRNT-UHFFFAOYSA-N
XLogP2.30
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.98
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111679503
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111686690
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111132274
1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111680503
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111680720
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111680719
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111680873
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111410303
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677108
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111197497
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111310143
1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680497

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (CID 111680502) is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCCN(C)CC1)NCC(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The InChIKey is ZEGRXRTXKFZRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN5O/c1-17(27-19-8-6-18(21)7-9-19)16-24-20(22-2)23-10-4-12-26-13-5-11-25(3)14-15-26/h6-9,17H,4-5,10-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine has a molecular weight of 395.98 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111680502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).