2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine

C22H43FN4 — CID 167216683

IUPAC2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine
SMILESCCC(CN)C(N)NC(C)/C=C\C(C)C1CCNC1C1CCC(F)C(C)C1
InChIInChI=1S/C22H43FN4/c1-5-17(13-24)22(25)27-16(4)7-6-14(2)19-10-11-26-21(19)18-8-9-20(23)15(3)12-18/h6-7,14-22,26-27H,5,8-13,24-25H2,1-4H3/b7-6-
InChIKeyWLYRWJCUMSHFKK-SREVYHEPSA-N
MW382.61 g/mol
LogP3.18
Rot. Bonds9

About 2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine

2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine (PubChem CID 167216683) has the molecular formula C22H43FN4 and a molecular weight of 382.61 g/mol. Its IUPAC name is 2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine.

Molecular Properties

Compound Name2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine
PubChem CID167216683
Molecular FormulaC22H43FN4
Molecular Weight382.61 g/mol
Exact Mass382.35
IUPAC Name2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine
SMILESCCC(CN)C(N)NC(C)/C=C\C(C)C1CCNC1C1CCC(F)C(C)C1
InChIInChI=1S/C22H43FN4/c1-5-17(13-24)22(25)27-16(4)7-6-14(2)19-10-11-26-21(19)18-8-9-20(23)15(3)12-18/h6-7,14-22,26-27H,5,8-13,24-25H2,1-4H3/b7-6-
InChIKeyWLYRWJCUMSHFKK-SREVYHEPSA-N
XLogP3.18
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.61
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine?
The IUPAC name of 2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine (CID 167216683) is 2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine.
What is the SMILES notation for 2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine?
The canonical SMILES for 2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine is CCC(CN)C(N)NC(C)/C=C\C(C)C1CCNC1C1CCC(F)C(C)C1.
What is the InChIKey of 2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine?
The InChIKey is WLYRWJCUMSHFKK-SREVYHEPSA-N. The full InChI is InChI=1S/C22H43FN4/c1-5-17(13-24)22(25)27-16(4)7-6-14(2)19-10-11-26-21(19)18-8-9-20(23)15(3)12-18/h6-7,14-22,26-27H,5,8-13,24-25H2,1-4H3/b7-6-.
What are the key properties of 2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine?
2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine has a molecular weight of 382.61 g/mol, XLogP of 3.18, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N'-[(Z)-5-[2-(4-fluoro-3-methylcyclohexyl)pyrrolidin-3-yl]hex-3-en-2-yl]propane-1,1,3-triamine is sourced from PubChem (CID 167216683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).