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

C15H23F2N5 — CID 111209296

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCc1nccn1C(F)F
InChIInChI=1S/C15H23F2N5/c1-18-15(20-8-7-12-5-3-2-4-6-12)21-11-13-19-9-10-22(13)14(16)17/h5,9-10,14H,2-4,6-8,11H2,1H3,(H2,18,20,21)
InChIKeyOBIHCLNBHDCMTE-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.83
Rot. Bonds6

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

1-[2-(cyclohexen-1-yl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine (PubChem CID 111209296) has the molecular formula C15H23F2N5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
PubChem CID111209296
Molecular FormulaC15H23F2N5
Molecular Weight311.38 g/mol
Exact Mass311.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCc1nccn1C(F)F
InChIInChI=1S/C15H23F2N5/c1-18-15(20-8-7-12-5-3-2-4-6-12)21-11-13-19-9-10-22(13)14(16)17/h5,9-10,14H,2-4,6-8,11H2,1H3,(H2,18,20,21)
InChIKeyOBIHCLNBHDCMTE-UHFFFAOYSA-N
XLogP2.83
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.83
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

Cyclohex-3-enylmethyl-(3-imidazol-1-yl-propyl)-amine
CID 3152363
1-(2-cyclohex-1-en-1-ylethyl)-1H,1'H-2,2'-biimidazole
CID 56739750
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,6-dimethylcyclohex-2-en-1-yl)methanamine
CID 86799407
3-[2-(Cyclohexen-1-yl)ethyl]-1-methyl-1-[(1-methylimidazol-2-yl)methyl]urea
CID 122134309
1-[(2E,4Z)-2-ethenyl-7,7,7-trifluorohepta-2,4-dienyl]-N-methylimidazol-4-amine
CID 134448195
N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine
CID 134525325
ethane;1H-imidazole;1-(trifluoromethyl)cyclohexene
CID 141983192
5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine
CID 142996608
ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996741
1-[(5Z,6Z)-5-ethylidene-8-(trifluoromethyl)nona-6,8-dienyl]imidazole
CID 145528045
3-Ethyl-6-(trifluoromethyl)-1,4-dihydroimidazo[1,5-a]pyrimidine
CID 169043755
4-[1-[2-(Fluoromethyl)imidazol-1-yl]ethyl]cyclohex-2-en-1-amine
CID 174262975

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine (CID 111209296) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine is C/N=C(/NCCC1=CCCCC1)NCc1nccn1C(F)F.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The InChIKey is OBIHCLNBHDCMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N5/c1-18-15(20-8-7-12-5-3-2-4-6-12)21-11-13-19-9-10-22(13)14(16)17/h5,9-10,14H,2-4,6-8,11H2,1H3,(H2,18,20,21).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine has a molecular weight of 311.38 g/mol, XLogP of 2.83, 6 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-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111209296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).