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

C16H25F2N5 — CID 111208704

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCCC1=CCCCC1
InChIInChI=1S/C16H25F2N5/c1-2-19-16(21-9-8-13-6-4-3-5-7-13)22-12-14-20-10-11-23(14)15(17)18/h6,10-11,15H,2-5,7-9,12H2,1H3,(H2,19,21,22)
InChIKeyXHETWETUAVHWBP-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.22
Rot. Bonds7

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

1-[2-(cyclohexen-1-yl)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine (PubChem CID 111208704) has the molecular formula C16H25F2N5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
PubChem CID111208704
Molecular FormulaC16H25F2N5
Molecular Weight325.41 g/mol
Exact Mass325.21
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCCC1=CCCCC1
InChIInChI=1S/C16H25F2N5/c1-2-19-16(21-9-8-13-6-4-3-5-7-13)22-12-14-20-10-11-23(14)15(17)18/h6,10-11,15H,2-5,7-9,12H2,1H3,(H2,19,21,22)
InChIKeyXHETWETUAVHWBP-UHFFFAOYSA-N
XLogP3.22
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.22
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

2-[(E)-heptadec-8-enyl]-1H-imidazole
CID 44582982
Oleyl-imidazole
CID 124092585
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
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]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine (CID 111208704) is 1-[2-(cyclohexen-1-yl)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1nccn1C(F)F)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
The InChIKey is XHETWETUAVHWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N5/c1-2-19-16(21-9-8-13-6-4-3-5-7-13)22-12-14-20-10-11-23(14)15(17)18/h6,10-11,15H,2-5,7-9,12H2,1H3,(H2,19,21,22).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine has a molecular weight of 325.41 g/mol, XLogP of 3.22, 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-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111208704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).