N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide

C21H25F2N4O2+ — CID 7529901

IUPACN-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
SMILESO=C(CC[NH+]1CCN(c2ccccc2)CC1)N/N=C\c1ccccc1OC(F)F
InChIInChI=1S/C21H24F2N4O2/c22-21(23)29-19-9-5-4-6-17(19)16-24-25-20(28)10-11-26-12-14-27(15-13-26)18-7-2-1-3-8-18/h1-9,16,21H,10-15H2,(H,25,28)/p+1/b24-16-
InChIKeyVWGZOWRGLFRLIU-JLPGSUDCSA-O
MW403.45 g/mol
LogP1.53
Rot. Bonds8

About N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide

N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide (PubChem CID 7529901) has the molecular formula C21H25F2N4O2+ and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound NameN-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
PubChem CID7529901
Molecular FormulaC21H25F2N4O2+
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC NameN-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
SMILESO=C(CC[NH+]1CCN(c2ccccc2)CC1)N/N=C\c1ccccc1OC(F)F
InChIInChI=1S/C21H24F2N4O2/c22-21(23)29-19-9-5-4-6-17(19)16-24-25-20(28)10-11-26-12-14-27(15-13-26)18-7-2-1-3-8-18/h1-9,16,21H,10-15H2,(H,25,28)/p+1/b24-16-
InChIKeyVWGZOWRGLFRLIU-JLPGSUDCSA-O
XLogP1.53
TPSA58.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.53
H-Bond Donors ≤ 52
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

N-[(Z)-naphthalen-1-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7955742
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7955819
3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide
CID 7955734
3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide
CID 9112890
4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate
CID 6910208
N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 2692852
4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
CID 7891743
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(2-oxo-1-pyridinyl)acetamide
CID 8882962
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 9316682
N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 42991594
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 7516704
2-(2-benzylphenoxy)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]acetamide
CID 9359679

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide (CID 7529901) is N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide is O=C(CC[NH+]1CCN(c2ccccc2)CC1)N/N=C\c1ccccc1OC(F)F.
What is the InChIKey of N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is VWGZOWRGLFRLIU-JLPGSUDCSA-O. The full InChI is InChI=1S/C21H24F2N4O2/c22-21(23)29-19-9-5-4-6-17(19)16-24-25-20(28)10-11-26-12-14-27(15-13-26)18-7-2-1-3-8-18/h1-9,16,21H,10-15H2,(H,25,28)/p+1/b24-16-.
What are the key properties of N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide?
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 403.45 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 7529901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).