1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine

C18H31N5 — CID 111773412

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCn1ccnc1C)NCCC1=CCCCC1
InChIInChI=1S/C18H31N5/c1-16-20-13-15-23(16)14-7-6-11-21-18(19-2)22-12-10-17-8-4-3-5-9-17/h8,13,15H,3-7,9-12,14H2,1-2H3,(H2,19,21,22)
InChIKeyYBGRKKLSHZHXAM-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.03
Rot. Bonds8

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine (PubChem CID 111773412) has the molecular formula C18H31N5 and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
PubChem CID111773412
Molecular FormulaC18H31N5
Molecular Weight317.48 g/mol
Exact Mass317.26
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCn1ccnc1C)NCCC1=CCCCC1
InChIInChI=1S/C18H31N5/c1-16-20-13-15-23(16)14-7-6-11-21-18(19-2)22-12-10-17-8-4-3-5-9-17/h8,13,15H,3-7,9-12,14H2,1-2H3,(H2,19,21,22)
InChIKeyYBGRKKLSHZHXAM-UHFFFAOYSA-N
XLogP3.03
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.03
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

2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111776950
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111208516
1-(2-methoxyethyl)-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111770568
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111774055
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111208509
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111773389
1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111208462
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111772275
ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111208241
1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111209605
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]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine (CID 111773412) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine is C/N=C(\NCCCCn1ccnc1C)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The InChIKey is YBGRKKLSHZHXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5/c1-16-20-13-15-23(16)14-7-6-11-21-18(19-2)22-12-10-17-8-4-3-5-9-17/h8,13,15H,3-7,9-12,14H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine has a molecular weight of 317.48 g/mol, XLogP of 3.03, 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]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine is sourced from PubChem (CID 111773412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).