1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium

C19H21N3Y-2 — CID 58613249

IUPAC1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium
SMILESCc1cc[c-]c(/C(=N\c2[c-]cccc2)N2CCN(C)CC2)c1.[Y]
InChIInChI=1S/C19H21N3.Y/c1-16-7-6-8-17(15-16)19(20-18-9-4-3-5-10-18)22-13-11-21(2)12-14-22;/h3-7,9,15H,11-14H2,1-2H3;/q-2;/b20-19+;
InChIKeyYPEQHMBHKKVBFZ-RZLHGTIFSA-N
MW380.30 g/mol
LogP2.92
Rot. Bonds2

About 1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium

1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium (PubChem CID 58613249) has the molecular formula C19H21N3Y-2 and a molecular weight of 380.30 g/mol. Its IUPAC name is 1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium.

Molecular Properties

Compound Name1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium
PubChem CID58613249
Molecular FormulaC19H21N3Y-2
Molecular Weight380.30 g/mol
Exact Mass380.08
IUPAC Name1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium
SMILESCc1cc[c-]c(/C(=N\c2[c-]cccc2)N2CCN(C)CC2)c1.[Y]
InChIInChI=1S/C19H21N3.Y/c1-16-7-6-8-17(15-16)19(20-18-9-4-3-5-10-18)22-13-11-21(2)12-14-22;/h3-7,9,15H,11-14H2,1-2H3;/q-2;/b20-19+;
InChIKeyYPEQHMBHKKVBFZ-RZLHGTIFSA-N
XLogP2.92
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine
CID 142924861
ethane;3-ethenyl-7-methyl-2-(4-methylpiperazin-1-yl)-6H-cyclohepta[b]pyridine
CID 143957809
1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine
CID 146593637
1-(4-ethylpiperazin-1-yl)-N-(3-fluorobenzene-6-id-1-yl)-1-phenylmethanimine;uranium(2+)
CID 163961870
3-ethenyl-7-methyl-2-(4-methylpiperazin-1-yl)-6H-cyclohepta[b]pyridine
CID 143957810

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium?
The IUPAC name of 1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium (CID 58613249) is 1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium.
What is the SMILES notation for 1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium?
The canonical SMILES for 1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium is Cc1cc[c-]c(/C(=N\c2[c-]cccc2)N2CCN(C)CC2)c1.[Y].
What is the InChIKey of 1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium?
The InChIKey is YPEQHMBHKKVBFZ-RZLHGTIFSA-N. The full InChI is InChI=1S/C19H21N3.Y/c1-16-7-6-8-17(15-16)19(20-18-9-4-3-5-10-18)22-13-11-21(2)12-14-22;/h3-7,9,15H,11-14H2,1-2H3;/q-2;/b20-19+;.
What are the key properties of 1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium?
1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium has a molecular weight of 380.30 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium is sourced from PubChem (CID 58613249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).