4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one

C20H20N4O2 — CID 91422407

IUPAC4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one
SMILES[H]/N=C\CC(=N\c1ccccc1)/C(=N\[H])C(=O)C/C=N/c1cccc(OC)c1
InChIInChI=1S/C20H20N4O2/c1-26-17-9-5-8-16(14-17)23-13-11-19(25)20(22)18(10-12-21)24-15-6-3-2-4-7-15/h2-9,12-14,21-22H,10-11H2,1H3/b21-12-,22-20+,23-13+,24-18+
InChIKeyDUOYMQBJWOCOBS-DUSIOZLKSA-N
MW348.41 g/mol
LogP4.19
Rot. Bonds9

About 4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one

4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one (PubChem CID 91422407) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one.

Molecular Properties

Compound Name4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one
PubChem CID91422407
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one
SMILES[H]/N=C\CC(=N\c1ccccc1)/C(=N\[H])C(=O)C/C=N/c1cccc(OC)c1
InChIInChI=1S/C20H20N4O2/c1-26-17-9-5-8-16(14-17)23-13-11-19(25)20(22)18(10-12-21)24-15-6-3-2-4-7-15/h2-9,12-14,21-22H,10-11H2,1H3/b21-12-,22-20+,23-13+,24-18+
InChIKeyDUOYMQBJWOCOBS-DUSIOZLKSA-N
XLogP4.19
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one
CID 91402988
1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione
CID 91298642
3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one
CID 123199522
2-(3-methoxyphenyl)ethanimine
CID 23345218
N,N-dibenzyl-N'-(3-methoxyphenyl)methanimidamide
CID 10980431
N-(3-methoxyphenyl)-1-(2-nitrophenyl)methanimine
CID 4191287
2-ethyl-N-(3-methoxyphenyl)butan-1-imine
CID 134609514
3-methoxy-N'-phenylbenzenecarboximidamide
CID 70654752
N-amino-3-methoxy-N'-phenylbenzenecarboximidamide
CID 61363522
(3-methoxyphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidate
CID 67542380
2-(3-methoxyphenyl)guanidine;nitrous acid
CID 86595100
[(1S)-1-carboxyethyl]imino-(3-methoxyphenoxy)-oxidophosphanium
CID 175994567

Frequently Asked Questions

What is the IUPAC name of 4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one?
The IUPAC name of 4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one (CID 91422407) is 4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one.
What is the SMILES notation for 4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one?
The canonical SMILES for 4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one is [H]/N=C\CC(=N\c1ccccc1)/C(=N\[H])C(=O)C/C=N/c1cccc(OC)c1.
What is the InChIKey of 4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one?
The InChIKey is DUOYMQBJWOCOBS-DUSIOZLKSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-26-17-9-5-8-16(14-17)23-13-11-19(25)20(22)18(10-12-21)24-15-6-3-2-4-7-15/h2-9,12-14,21-22H,10-11H2,1H3/b21-12-,22-20+,23-13+,24-18+.
What are the key properties of 4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one?
4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one has a molecular weight of 348.41 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one is sourced from PubChem (CID 91422407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).