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

C24H39N5 — CID 111208460

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ccc(CN2CCCN(C)CC2)cc1
InChIInChI=1S/C24H39N5/c1-25-24(26-14-13-21-7-4-3-5-8-21)27-19-22-9-11-23(12-10-22)20-29-16-6-15-28(2)17-18-29/h7,9-12H,3-6,8,13-20H2,1-2H3,(H2,25,26,27)
InChIKeyAFDOMYSNYYOOQM-UHFFFAOYSA-N
MW397.61 g/mol
LogP3.38
Rot. Bonds7

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111208460) has the molecular formula C24H39N5 and a molecular weight of 397.61 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111208460
Molecular FormulaC24H39N5
Molecular Weight397.61 g/mol
Exact Mass397.32
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ccc(CN2CCCN(C)CC2)cc1
InChIInChI=1S/C24H39N5/c1-25-24(26-14-13-21-7-4-3-5-8-21)27-19-22-9-11-23(12-10-22)20-29-16-6-15-28(2)17-18-29/h7,9-12H,3-6,8,13-20H2,1-2H3,(H2,25,26,27)
InChIKeyAFDOMYSNYYOOQM-UHFFFAOYSA-N
XLogP3.38
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.61
LogP ≤ 53.38
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111131824
2-methyl-1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198739
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109392886
1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111896318
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111208423
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111588890
1-(3-ethoxypropyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111222359
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111404330
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349253
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111209199
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111208993
1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111209587

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine (CID 111208460) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(\NCCC1=CCCCC1)NCc1ccc(CN2CCCN(C)CC2)cc1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is AFDOMYSNYYOOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5/c1-25-24(26-14-13-21-7-4-3-5-8-21)27-19-22-9-11-23(12-10-22)20-29-16-6-15-28(2)17-18-29/h7,9-12H,3-6,8,13-20H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 397.61 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111208460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).