2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione

C18H22N2O2 — CID 154926030

IUPAC2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O
InChIInChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3
InChIKeyUBMGKRIXKUIXFQ-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.04
Rot. Bonds6

About 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione

2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 154926030) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID154926030
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O
InChIInChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3
InChIKeyUBMGKRIXKUIXFQ-UHFFFAOYSA-N
XLogP3.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbutyl)-N'-phenylethanediamide
CID 16193307
Helindon Yellow CA
CID 223628
2-(4-anilino-2-oxo-1-pyridinyl)-N-(3-methylbutyl)acetamide
CID 86302568
4-[[2-[[(1R)-1-cyclohexylethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 10592007
4-[2-(1,2-Dimethyl-propylamino)-3,4-dioxo-cyclobut-1-enylamino)-benzonitrile
CID 10612971
HC Green No. 1
CID 104094
4-[[3,4-Dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile
CID 10708119
3-Anilino-4-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 44272405
Dtpd-Q
CID 100944018
N-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide
CID 118722093
2-Anilinocyclohexa-2,5-diene-1,4-dione
CID 2305241
4-[[2-[[(1S)-1-cyclohexylethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 10615905

Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione (CID 154926030) is 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione is CC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O.
What is the InChIKey of 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UBMGKRIXKUIXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3.
What are the key properties of 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione?
2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 298.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 154926030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).