1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine

C16H27N5 — CID 111208516

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCn1ccnc1)NCCC1=CCCCC1
InChIInChI=1S/C16H27N5/c1-17-16(19-9-5-12-21-13-11-18-14-21)20-10-8-15-6-3-2-4-7-15/h6,11,13-14H,2-5,7-10,12H2,1H3,(H2,17,19,20)
InChIKeyPCEKFHVYSWHAHH-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.33
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine

1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine (PubChem CID 111208516) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
PubChem CID111208516
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCn1ccnc1)NCCC1=CCCCC1
InChIInChI=1S/C16H27N5/c1-17-16(19-9-5-12-21-13-11-18-14-21)20-10-8-15-6-3-2-4-7-15/h6,11,13-14H,2-5,7-10,12H2,1H3,(H2,17,19,20)
InChIKeyPCEKFHVYSWHAHH-UHFFFAOYSA-N
XLogP2.33
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.33
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-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111208663
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111208509
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111773412
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-(3-imidazol-1-ylpropyl)-2-methyl-3-nonylguanidine
CID 111386093
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295372
1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974967
1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111208462
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111213512
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178396
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401609

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine (CID 111208516) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine is C/N=C(\NCCCn1ccnc1)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The InChIKey is PCEKFHVYSWHAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-17-16(19-9-5-12-21-13-11-18-14-21)20-10-8-15-6-3-2-4-7-15/h6,11,13-14H,2-5,7-10,12H2,1H3,(H2,17,19,20).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine has a molecular weight of 289.43 g/mol, XLogP of 2.33, 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]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine is sourced from PubChem (CID 111208516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).