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

C20H35N5S — CID 111677108

IUPAC2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCC(C)Sc1ccccc1
InChIInChI=1S/C20H35N5S/c1-18(26-19-9-5-4-6-10-19)17-23-20(21-2)22-11-7-13-25-14-8-12-24(3)15-16-25/h4-6,9-10,18H,7-8,11-17H2,1-3H3,(H2,21,22,23)
InChIKeySVXZIWVFPVGNQF-UHFFFAOYSA-N
MW377.60 g/mol
LogP2.36
Rot. Bonds8

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

2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111677108) has the molecular formula C20H35N5S and a molecular weight of 377.60 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111677108
Molecular FormulaC20H35N5S
Molecular Weight377.60 g/mol
Exact Mass377.26
IUPAC Name2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCC(C)Sc1ccccc1
InChIInChI=1S/C20H35N5S/c1-18(26-19-9-5-4-6-10-19)17-23-20(21-2)22-11-7-13-25-14-8-12-24(3)15-16-25/h4-6,9-10,18H,7-8,11-17H2,1-3H3,(H2,21,22,23)
InChIKeySVXZIWVFPVGNQF-UHFFFAOYSA-N
XLogP2.36
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 52.36
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

2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948836
1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 109389699
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677564
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111686690
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111719510
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342762
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111680502
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111136045
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111390095
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373042

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine (CID 111677108) is 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine is C/N=C(/NCCCN1CCCN(C)CC1)NCC(C)Sc1ccccc1.
What is the InChIKey of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is SVXZIWVFPVGNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5S/c1-18(26-19-9-5-4-6-10-19)17-23-20(21-2)22-11-7-13-25-14-8-12-24(3)15-16-25/h4-6,9-10,18H,7-8,11-17H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine?
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 377.60 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111677108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).