1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

C25H37N5 — CID 111233587

IUPAC1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCC(c1ccccc1)c1ccccc1)NCCN1CCCN(C)CC1
InChIInChI=1S/C25H37N5/c1-26-25(28-16-19-30-18-9-17-29(2)20-21-30)27-15-14-24(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,24H,9,14-21H2,1-2H3,(H2,26,27,28)
InChIKeyOUIKCXDRXXXHFB-UHFFFAOYSA-N
MW407.61 g/mol
LogP3.01
Rot. Bonds8

About 1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (PubChem CID 111233587) has the molecular formula C25H37N5 and a molecular weight of 407.61 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
PubChem CID111233587
Molecular FormulaC25H37N5
Molecular Weight407.61 g/mol
Exact Mass407.30
IUPAC Name1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCC(c1ccccc1)c1ccccc1)NCCN1CCCN(C)CC1
InChIInChI=1S/C25H37N5/c1-26-25(28-16-19-30-18-9-17-29(2)20-21-30)27-15-14-24(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,24H,9,14-21H2,1-2H3,(H2,26,27,28)
InChIKeyOUIKCXDRXXXHFB-UHFFFAOYSA-N
XLogP3.01
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111136045
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948836
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111641609
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-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111719510
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111358620
1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111341971
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111880796
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111718484
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677108
1-(2-ethylbutyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111890828
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904552

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The IUPAC name of 1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (CID 111233587) is 1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The canonical SMILES for 1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is C/N=C(\NCCC(c1ccccc1)c1ccccc1)NCCN1CCCN(C)CC1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The InChIKey is OUIKCXDRXXXHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5/c1-26-25(28-16-19-30-18-9-17-29(2)20-21-30)27-15-14-24(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,24H,9,14-21H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine has a molecular weight of 407.61 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is sourced from PubChem (CID 111233587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).