4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

C21H23N5O4 — CID 163141542

IUPAC4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
SMILESCN(C)c1cccc(C(=NNc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)c2ccccc2)c1
InChIInChI=1S/C21H23N5O4/c1-24(2)17-10-6-9-16(13-17)21(15-7-4-3-5-8-15)23-22-19-12-11-18(25(27)28)14-20(19)26(29)30/h3-14,22,25-27,29H,1-2H3
InChIKeyJYODEXYVTWCSEO-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.42
Rot. Bonds7

About 4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (PubChem CID 163141542) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

Molecular Properties

Compound Name4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
PubChem CID163141542
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
SMILESCN(C)c1cccc(C(=NNc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)c2ccccc2)c1
InChIInChI=1S/C21H23N5O4/c1-24(2)17-10-6-9-16(13-17)21(15-7-4-3-5-8-15)23-22-19-12-11-18(25(27)28)14-20(19)26(29)30/h3-14,22,25-27,29H,1-2H3
InChIKeyJYODEXYVTWCSEO-UHFFFAOYSA-N
XLogP1.42
TPSA123.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide
CID 163130245
CID 69241188
CID 69241188
bis[3-(dimethylamino)phenyl]methanone
CID 14534104
N,N-dimethylaniline;methanol
CID 143205399
N,N-dimethylaniline
CID 70392672
N-(benzhydrylideneamino)-2-chloroaniline
CID 11515058
(NE)-N-[1-[3-(dimethylamino)phenyl]ethylidene]hydroxylamine
CID 118412119
1-[(E)-[[4-(dimethylamino)phenyl]-phenylmethylidene]amino]-2-phenylguanidine
CID 10043892
N-[[[4-(dimethylamino)phenyl]-phenylmethylidene]amino]-3,5-dinitrobenzamide
CID 3090062
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
N-[(Z)-[[4-(dimethylamino)phenyl]-phenylmethylidene]amino]-4-hydroxybenzamide
CID 5438344
3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide
CID 163180106

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The IUPAC name of 4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (CID 163141542) is 4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.
What is the SMILES notation for 4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The canonical SMILES for 4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is CN(C)c1cccc(C(=NNc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)c2ccccc2)c1.
What is the InChIKey of 4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The InChIKey is JYODEXYVTWCSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-24(2)17-10-6-9-16(13-17)21(15-7-4-3-5-8-15)23-22-19-12-11-18(25(27)28)14-20(19)26(29)30/h3-14,22,25-27,29H,1-2H3.
What are the key properties of 4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide has a molecular weight of 409.45 g/mol, XLogP of 1.42, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(dimethylamino)phenyl]-phenylmethylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is sourced from PubChem (CID 163141542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).