1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide

C22H30N4O6 — CID 163171342

IUPAC1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide
SMILESCOc1ccc(C(CC2CCC(OC)CC2)=NNc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)cc1
InChIInChI=1S/C22H30N4O6/c1-31-18-8-3-15(4-9-18)13-21(16-5-10-19(32-2)11-6-16)24-23-20-12-7-17(25(27)28)14-22(20)26(29)30/h5-7,10-12,14-15,18,23,25-27,29H,3-4,8-9,13H2,1-2H3
InChIKeyVMNIWNXRSOBGFN-UHFFFAOYSA-N
MW446.50 g/mol
LogP1.91
Rot. Bonds9

About 1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide

1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide (PubChem CID 163171342) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide.

Molecular Properties

Compound Name1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide
PubChem CID163171342
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide
SMILESCOc1ccc(C(CC2CCC(OC)CC2)=NNc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)cc1
InChIInChI=1S/C22H30N4O6/c1-31-18-8-3-15(4-9-18)13-21(16-5-10-19(32-2)11-6-16)24-23-20-12-7-17(25(27)28)14-22(20)26(29)30/h5-7,10-12,14-15,18,23,25-27,29H,3-4,8-9,13H2,1-2H3
InChIKeyVMNIWNXRSOBGFN-UHFFFAOYSA-N
XLogP1.91
TPSA138.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 2749616
4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
CID 163141542
2-bromo-N-[[1-(4-methoxyphenyl)-2-phenylethylidene]amino]aniline
CID 59107128
4-[2-(10H-anthracen-9-ylidene)hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
CID 21140507
N-[(Z)-1-(4-methoxyphenyl)propylideneamino]cyclohexanecarboxamide
CID 5411890
(4-butylcyclohexyl)-(4-methoxyphenyl)methanone
CID 43160491
2-[(4-methoxyphenyl)hydrazinylidene]-2-phenylethanol
CID 88811907
(NE)-N-[1-(4-methoxyphenyl)propylidene]hydroxylamine
CID 13182701
(2R)-2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)butan-1-one
CID 6993745
2-cyclopropyl-N-(4-methoxyphenyl)acetamide
CID 3008382
2-(4-methoxycyclohexyl)-N-methylethanamine
CID 84731947
2-[[3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-oxopropanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide
CID 21142426

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide?
The IUPAC name of 1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide (CID 163171342) is 1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide.
What is the SMILES notation for 1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide?
The canonical SMILES for 1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide is COc1ccc(C(CC2CCC(OC)CC2)=NNc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)cc1.
What is the InChIKey of 1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide?
The InChIKey is VMNIWNXRSOBGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6/c1-31-18-8-3-15(4-9-18)13-21(16-5-10-19(32-2)11-6-16)24-23-20-12-7-17(25(27)28)14-22(20)26(29)30/h5-7,10-12,14-15,18,23,25-27,29H,3-4,8-9,13H2,1-2H3.
What are the key properties of 1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide?
1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide has a molecular weight of 446.50 g/mol, XLogP of 1.91, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dihydroxy-4-[2-[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]hydrazinyl]benzene-1,3-diamine oxide is sourced from PubChem (CID 163171342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).