(Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine

C26H30N3O2+ — CID 7271887

IUPAC(Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine
SMILESCOc1cccc(/C=N\N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1OC
InChIInChI=1S/C26H29N3O2/c1-30-24-15-9-14-23(26(24)31-2)20-27-29-18-16-28(17-19-29)25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,20,25H,16-19H2,1-2H3/p+1/b27-20-
InChIKeyXHYFNFAUVKKOIK-OOAXWGSJSA-O
MW416.55 g/mol
LogP3.03
Rot. Bonds7

About (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine

(Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine (PubChem CID 7271887) has the molecular formula C26H30N3O2+ and a molecular weight of 416.55 g/mol. Its IUPAC name is (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine
PubChem CID7271887
Molecular FormulaC26H30N3O2+
Molecular Weight416.55 g/mol
Exact Mass416.23
IUPAC Name(Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine
SMILESCOc1cccc(/C=N\N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1OC
InChIInChI=1S/C26H29N3O2/c1-30-24-15-9-14-23(26(24)31-2)20-27-29-18-16-28(17-19-29)25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,20,25H,16-19H2,1-2H3/p+1/b27-20-
InChIKeyXHYFNFAUVKKOIK-OOAXWGSJSA-O
XLogP3.03
TPSA38.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2,3-dimethoxyphenyl)-N-[4-(4-methylphenyl)piperazin-1-yl]methanimine
CID 6899320
2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol
CID 135849095
1-(2,3-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
CID 2794205
(Z)-N-(4-phenylpiperazin-1-yl)-1-(2,3,4-trimethoxyphenyl)methanimine
CID 5344533
1-(2-methoxyphenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 23763054
3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile
CID 2320764
2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]phenol
CID 876914
3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6867165
3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19589115
2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol
CID 2868303
(1R,2R,6R,7R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98646639
1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzimidazol-2-amine
CID 6858637

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine?
The IUPAC name of (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine (CID 7271887) is (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine.
What is the SMILES notation for (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine?
The canonical SMILES for (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine is COc1cccc(/C=N\N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1OC.
What is the InChIKey of (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine?
The InChIKey is XHYFNFAUVKKOIK-OOAXWGSJSA-O. The full InChI is InChI=1S/C26H29N3O2/c1-30-24-15-9-14-23(26(24)31-2)20-27-29-18-16-28(17-19-29)25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,20,25H,16-19H2,1-2H3/p+1/b27-20-.
What are the key properties of (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine?
(Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine has a molecular weight of 416.55 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine is sourced from PubChem (CID 7271887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).