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

C19H33N5 — CID 110948836

IUPAC2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NC(C)c1ccccc1
InChIInChI=1S/C19H33N5/c1-17(18-9-5-4-6-10-18)22-19(20-2)21-11-7-13-24-14-8-12-23(3)15-16-24/h4-6,9-10,17H,7-8,11-16H2,1-3H3,(H2,20,21,22)
InChIKeyAIUWWMOQTFDIRQ-UHFFFAOYSA-N
MW331.51 g/mol
LogP1.94
Rot. Bonds6

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

2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine (PubChem CID 110948836) has the molecular formula C19H33N5 and a molecular weight of 331.51 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine
PubChem CID110948836
Molecular FormulaC19H33N5
Molecular Weight331.51 g/mol
Exact Mass331.27
IUPAC Name2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NC(C)c1ccccc1
InChIInChI=1S/C19H33N5/c1-17(18-9-5-4-6-10-18)22-19(20-2)21-11-7-13-24-14-8-12-23(3)15-16-24/h4-6,9-10,17H,7-8,11-16H2,1-3H3,(H2,20,21,22)
InChIKeyAIUWWMOQTFDIRQ-UHFFFAOYSA-N
XLogP1.94
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 51.94
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'}

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Related Compounds

2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(1-phenylethyl)guanidine
CID 110948342
1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 109389699
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-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111310143
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110949950
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine
CID 111203186
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111719510
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950065
1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea
CID 94813321
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342762
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111390095

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine (CID 110948836) is 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine is C/N=C(/NCCCN1CCCN(C)CC1)NC(C)c1ccccc1.
What is the InChIKey of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine?
The InChIKey is AIUWWMOQTFDIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5/c1-17(18-9-5-4-6-10-18)22-19(20-2)21-11-7-13-24-14-8-12-23(3)15-16-24/h4-6,9-10,17H,7-8,11-16H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine?
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine has a molecular weight of 331.51 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-(1-phenylethyl)guanidine is sourced from PubChem (CID 110948836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).