(E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine

C23H42FN3 — CID 171656972

IUPAC(E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine
SMILESC/C=C/CCN(C)CC1(F)CN(C2CC(C)(CCNCC3(CC)CC3)C2)C1
InChIInChI=1S/C23H42FN3/c1-5-7-8-13-26(4)17-23(24)18-27(19-23)20-14-21(3,15-20)11-12-25-16-22(6-2)9-10-22/h5,7,20,25H,6,8-19H2,1-4H3/b7-5+
InChIKeyDAAWPYIYDHRESF-FNORWQNLSA-N
MW379.61 g/mol
LogP4.25
Rot. Bonds12

About (E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine

(E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine (PubChem CID 171656972) has the molecular formula C23H42FN3 and a molecular weight of 379.61 g/mol. Its IUPAC name is (E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine
PubChem CID171656972
Molecular FormulaC23H42FN3
Molecular Weight379.61 g/mol
Exact Mass379.34
IUPAC Name(E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine
SMILESC/C=C/CCN(C)CC1(F)CN(C2CC(C)(CCNCC3(CC)CC3)C2)C1
InChIInChI=1S/C23H42FN3/c1-5-7-8-13-26(4)17-23(24)18-27(19-23)20-14-21(3,15-20)11-12-25-16-22(6-2)9-10-22/h5,7,20,25H,6,8-19H2,1-4H3/b7-5+
InChIKeyDAAWPYIYDHRESF-FNORWQNLSA-N
XLogP4.25
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine?
The IUPAC name of (E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine (CID 171656972) is (E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine.
What is the SMILES notation for (E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine?
The canonical SMILES for (E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine is C/C=C/CCN(C)CC1(F)CN(C2CC(C)(CCNCC3(CC)CC3)C2)C1.
What is the InChIKey of (E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine?
The InChIKey is DAAWPYIYDHRESF-FNORWQNLSA-N. The full InChI is InChI=1S/C23H42FN3/c1-5-7-8-13-26(4)17-23(24)18-27(19-23)20-14-21(3,15-20)11-12-25-16-22(6-2)9-10-22/h5,7,20,25H,6,8-19H2,1-4H3/b7-5+.
What are the key properties of (E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine?
(E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine has a molecular weight of 379.61 g/mol, XLogP of 4.25, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-[3-[2-[(1-ethylcyclopropyl)methylamino]ethyl]-3-methylcyclobutyl]-3-fluoroazetidin-3-yl]methyl]-N-methylpent-3-en-1-amine is sourced from PubChem (CID 171656972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).