1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

C18H32F3N5O — CID 109472705

IUPAC1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C18H32F3N5O/c1-2-22-17(23-8-7-18(19,20)21)24-9-10-25-11-13-26(14-12-25)16(27)15-5-3-4-6-15/h15H,2-14H2,1H3,(H2,22,23,24)
InChIKeySZQWULDJKCTOTR-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.83
Rot. Bonds7

About 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472705) has the molecular formula C18H32F3N5O and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472705
Molecular FormulaC18H32F3N5O
Molecular Weight391.48 g/mol
Exact Mass391.26
IUPAC Name1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C18H32F3N5O/c1-2-22-17(23-8-7-18(19,20)21)24-9-10-25-11-13-26(14-12-25)16(27)15-5-3-4-6-15/h15H,2-14H2,1H3,(H2,22,23,24)
InChIKeySZQWULDJKCTOTR-UHFFFAOYSA-N
XLogP1.83
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (CID 109472705) is 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCN1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is SZQWULDJKCTOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N5O/c1-2-22-17(23-8-7-18(19,20)21)24-9-10-25-11-13-26(14-12-25)16(27)15-5-3-4-6-15/h15H,2-14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 391.48 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).