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

C20H39N5 — CID 111209482

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)NCCC1=CCCCC1
InChIInChI=1S/C20H39N5/c1-3-21-20(23-13-11-19-9-5-4-6-10-19)22-12-7-15-25-16-8-14-24(2)17-18-25/h9H,3-8,10-18H2,1-2H3,(H2,21,22,23)
InChIKeyNURIJFRYLSXQPZ-UHFFFAOYSA-N
MW349.57 g/mol
LogP2.46
Rot. Bonds8

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

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (PubChem CID 111209482) has the molecular formula C20H39N5 and a molecular weight of 349.57 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
PubChem CID111209482
Molecular FormulaC20H39N5
Molecular Weight349.57 g/mol
Exact Mass349.32
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)NCCC1=CCCCC1
InChIInChI=1S/C20H39N5/c1-3-21-20(23-13-11-19-9-5-4-6-10-19)22-12-7-15-25-16-8-14-24(2)17-18-25/h9H,3-8,10-18H2,1-2H3,(H2,21,22,23)
InChIKeyNURIJFRYLSXQPZ-UHFFFAOYSA-N
XLogP2.46
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.57
LogP ≤ 52.46
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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]-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111209751
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769614
1-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129108
1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111209479
methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111208209
1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111209680
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110965667
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111892172
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111208460
1-[2-(cyclohexen-1-yl)ethyl]-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide
CID 111559121

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (CID 111209482) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCN(C)CC1)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The InChIKey is NURIJFRYLSXQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5/c1-3-21-20(23-13-11-19-9-5-4-6-10-19)22-12-7-15-25-16-8-14-24(2)17-18-25/h9H,3-8,10-18H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine has a molecular weight of 349.57 g/mol, XLogP of 2.46, 8 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]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111209482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).