1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine

C24H44N6 — CID 111719896

IUPAC1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)NCCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C24H44N6/c1-5-25-24(26-14-9-17-30-18-10-16-28(3)19-20-30)27-15-13-22(2)29(4)21-23-11-7-6-8-12-23/h6-8,11-12,22H,5,9-10,13-21H2,1-4H3,(H2,25,26,27)
InChIKeyDKTYKKSCRADRFW-UHFFFAOYSA-N
MW416.66 g/mol
LogP2.48
Rot. Bonds11

About 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine

1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (PubChem CID 111719896) has the molecular formula C24H44N6 and a molecular weight of 416.66 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
PubChem CID111719896
Molecular FormulaC24H44N6
Molecular Weight416.66 g/mol
Exact Mass416.36
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)NCCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C24H44N6/c1-5-25-24(26-14-9-17-30-18-10-16-28(3)19-20-30)27-15-13-22(2)29(4)21-23-11-7-6-8-12-23/h6-8,11-12,22H,5,9-10,13-21H2,1-4H3,(H2,25,26,27)
InChIKeyDKTYKKSCRADRFW-UHFFFAOYSA-N
XLogP2.48
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.66
LogP ≤ 52.48
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-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111719510
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111719184
1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111719691
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111989008
1-[3-[benzyl(methyl)amino]butyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111718979
N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111719165
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111719421
1-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129108
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111719671
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351112
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111719881
1-ethyl-3-(3-methylbutan-2-yl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111001500

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (CID 111719896) is 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCN(C)CC1)NCCC(C)N(C)Cc1ccccc1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The InChIKey is DKTYKKSCRADRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N6/c1-5-25-24(26-14-9-17-30-18-10-16-28(3)19-20-30)27-15-13-22(2)29(4)21-23-11-7-6-8-12-23/h6-8,11-12,22H,5,9-10,13-21H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine has a molecular weight of 416.66 g/mol, XLogP of 2.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111719896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).