1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane

C22H31F2N3O3 — CID 169204917

IUPAC1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CCN(/C(=N/C=C\C)C(C)Oc2ccc(OC(F)F)cc2)CC1.CC
InChIInChI=1S/C20H25F2N3O3.C2H6/c1-4-10-23-19(25-13-11-24(12-14-25)18(26)5-2)15(3)27-16-6-8-17(9-7-16)28-20(21)22;1-2/h4-10,15,20H,2,11-14H2,1,3H3;1-2H3/b10-4-,23-19+;
InChIKeyMAMVDDQSWXUYHI-STGDWLQRSA-N
MW423.50 g/mol
LogP4.34
Rot. Bonds7

About 1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane

1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane (PubChem CID 169204917) has the molecular formula C22H31F2N3O3 and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane.

Molecular Properties

Compound Name1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane
PubChem CID169204917
Molecular FormulaC22H31F2N3O3
Molecular Weight423.50 g/mol
Exact Mass423.23
IUPAC Name1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CCN(/C(=N/C=C\C)C(C)Oc2ccc(OC(F)F)cc2)CC1.CC
InChIInChI=1S/C20H25F2N3O3.C2H6/c1-4-10-23-19(25-13-11-24(12-14-25)18(26)5-2)15(3)27-16-6-8-17(9-7-16)28-20(21)22;1-2/h4-10,15,20H,2,11-14H2,1,3H3;1-2H3/b10-4-,23-19+;
InChIKeyMAMVDDQSWXUYHI-STGDWLQRSA-N
XLogP4.34
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde
CID 925146
1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
CID 169205190
1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 170327407
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477
2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one
CID 156736748
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172889777
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one
CID 108568868
2-[4-(difluoromethoxy)anilino]-1-(4-methylpiperazin-1-yl)ethanone
CID 43217887

Frequently Asked Questions

What is the IUPAC name of 1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane?
The IUPAC name of 1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane (CID 169204917) is 1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane.
What is the SMILES notation for 1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane?
The canonical SMILES for 1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane is C=CC(=O)N1CCN(/C(=N/C=C\C)C(C)Oc2ccc(OC(F)F)cc2)CC1.CC.
What is the InChIKey of 1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane?
The InChIKey is MAMVDDQSWXUYHI-STGDWLQRSA-N. The full InChI is InChI=1S/C20H25F2N3O3.C2H6/c1-4-10-23-19(25-13-11-24(12-14-25)18(26)5-2)15(3)27-16-6-8-17(9-7-16)28-20(21)22;1-2/h4-10,15,20H,2,11-14H2,1,3H3;1-2H3/b10-4-,23-19+;.
What are the key properties of 1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane?
1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane has a molecular weight of 423.50 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 169204917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).