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

C23H42N6 — CID 111719510

IUPAC1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C23H42N6/c1-21(28(4)20-22-10-6-5-7-11-22)12-14-26-23(24-2)25-13-8-16-29-17-9-15-27(3)18-19-29/h5-7,10-11,21H,8-9,12-20H2,1-4H3,(H2,24,25,26)
InChIKeyOTDMEQJWNIIEAF-UHFFFAOYSA-N
MW402.63 g/mol
LogP2.09
Rot. Bonds10

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

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (PubChem CID 111719510) has the molecular formula C23H42N6 and a molecular weight of 402.63 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
PubChem CID111719510
Molecular FormulaC23H42N6
Molecular Weight402.63 g/mol
Exact Mass402.35
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C23H42N6/c1-21(28(4)20-22-10-6-5-7-11-22)12-14-26-23(24-2)25-13-8-16-29-17-9-15-27(3)18-19-29/h5-7,10-11,21H,8-9,12-20H2,1-4H3,(H2,24,25,26)
InChIKeyOTDMEQJWNIIEAF-UHFFFAOYSA-N
XLogP2.09
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.63
LogP ≤ 52.09
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]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111719896
1-[3-[benzyl(methyl)amino]butyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111718979
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
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111718962
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111390095
1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111233587
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677108
1-[3-[benzyl(methyl)amino]butyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111718949
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111136045
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (CID 111719510) is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCCN(C)CC1)NCCC(C)N(C)Cc1ccccc1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The InChIKey is OTDMEQJWNIIEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N6/c1-21(28(4)20-22-10-6-5-7-11-22)12-14-26-23(24-2)25-13-8-16-29-17-9-15-27(3)18-19-29/h5-7,10-11,21H,8-9,12-20H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine has a molecular weight of 402.63 g/mol, XLogP of 2.09, 10 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]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111719510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).