(E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine

C22H32F2N4 — CID 145238591

IUPAC(E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine
SMILESC=N/N=C(\CCC(F)F)c1ccc(CC2CCN(C3CN(CC)C3)CC2)cc1
InChIInChI=1S/C22H32F2N4/c1-3-27-15-20(16-27)28-12-10-18(11-13-28)14-17-4-6-19(7-5-17)21(26-25-2)8-9-22(23)24/h4-7,18,20,22H,2-3,8-16H2,1H3/b26-21+
InChIKeyYTDRZZSQZWOMMP-YYADALCUSA-N
MW390.52 g/mol
LogP4.10
Rot. Bonds9

About (E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine

(E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine (PubChem CID 145238591) has the molecular formula C22H32F2N4 and a molecular weight of 390.52 g/mol. Its IUPAC name is (E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine.

Molecular Properties

Compound Name(E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine
PubChem CID145238591
Molecular FormulaC22H32F2N4
Molecular Weight390.52 g/mol
Exact Mass390.26
IUPAC Name(E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine
SMILESC=N/N=C(\CCC(F)F)c1ccc(CC2CCN(C3CN(CC)C3)CC2)cc1
InChIInChI=1S/C22H32F2N4/c1-3-27-15-20(16-27)28-12-10-18(11-13-28)14-17-4-6-19(7-5-17)21(26-25-2)8-9-22(23)24/h4-7,18,20,22H,2-3,8-16H2,1H3/b26-21+
InChIKeyYTDRZZSQZWOMMP-YYADALCUSA-N
XLogP4.10
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-ethylazetidin-3-yl)piperidine
CID 69087799
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 46043505
3-(4-benzylpiperidin-1-yl)-N-(2-methylphenyl)azetidine-1-carboxamide
CID 23140585
[4-[[1-(5-ethyl-6-methylhepta-1,6-dien-2-yl)piperidin-4-yl]methyl]phenyl]methanol
CID 135265755
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
4-[(1-acetylpiperidin-4-yl)methyl]-N-ethylbenzamide
CID 110198056
4-[(1-acetylpiperidin-4-yl)methyl]-N-cyclopropylbenzamide
CID 110198053
4-[(4-bromophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine
CID 20689417
3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene
CID 145238671
4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95866884
N-benzyl-3-(4-benzylpiperidin-1-yl)azetidine-1-carboxamide
CID 23139846
2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate
CID 145238778

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine?
The IUPAC name of (E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine (CID 145238591) is (E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine.
What is the SMILES notation for (E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine?
The canonical SMILES for (E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine is C=N/N=C(\CCC(F)F)c1ccc(CC2CCN(C3CN(CC)C3)CC2)cc1.
What is the InChIKey of (E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine?
The InChIKey is YTDRZZSQZWOMMP-YYADALCUSA-N. The full InChI is InChI=1S/C22H32F2N4/c1-3-27-15-20(16-27)28-12-10-18(11-13-28)14-17-4-6-19(7-5-17)21(26-25-2)8-9-22(23)24/h4-7,18,20,22H,2-3,8-16H2,1H3/b26-21+.
What are the key properties of (E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine?
(E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine has a molecular weight of 390.52 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine is sourced from PubChem (CID 145238591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).