1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine

C15H27F2N5 — CID 71869258

IUPAC1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine
SMILESCCC/N=C(/NCCc1nccn1C(F)F)NCCC(C)C
InChIInChI=1S/C15H27F2N5/c1-4-7-19-15(20-8-5-12(2)3)21-9-6-13-18-10-11-22(13)14(16)17/h10-12,14H,4-9H2,1-3H3,(H2,19,20,21)
InChIKeyRLQXWOISBAZVEY-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.81
Rot. Bonds9

About 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine

1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine (PubChem CID 71869258) has the molecular formula C15H27F2N5 and a molecular weight of 315.41 g/mol. Its IUPAC name is 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine.

Molecular Properties

Compound Name1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine
PubChem CID71869258
Molecular FormulaC15H27F2N5
Molecular Weight315.41 g/mol
Exact Mass315.22
IUPAC Name1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine
SMILESCCC/N=C(/NCCc1nccn1C(F)F)NCCC(C)C
InChIInChI=1S/C15H27F2N5/c1-4-7-19-15(20-8-5-12(2)3)21-9-6-13-18-10-11-22(13)14(16)17/h10-12,14H,4-9H2,1-3H3,(H2,19,20,21)
InChIKeyRLQXWOISBAZVEY-UHFFFAOYSA-N
XLogP2.81
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine?
The IUPAC name of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine (CID 71869258) is 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine.
What is the SMILES notation for 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine?
The canonical SMILES for 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine is CCC/N=C(/NCCc1nccn1C(F)F)NCCC(C)C.
What is the InChIKey of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine?
The InChIKey is RLQXWOISBAZVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2N5/c1-4-7-19-15(20-8-5-12(2)3)21-9-6-13-18-10-11-22(13)14(16)17/h10-12,14H,4-9H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine?
1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine has a molecular weight of 315.41 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine is sourced from PubChem (CID 71869258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).