3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione

C20H34N2O3 — CID 144606427

IUPAC3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCNC1=CC(=O)C(OC)=C(CCCCCCCCN)C1=O
InChIInChI=1S/C20H34N2O3/c1-3-4-11-14-22-17-15-18(23)20(25-2)16(19(17)24)12-9-7-5-6-8-10-13-21/h15,22H,3-14,21H2,1-2H3
InChIKeyNREGGLIZBORXAG-UHFFFAOYSA-N
MW350.50 g/mol
LogP3.39
Rot. Bonds14

About 3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione

3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 144606427) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is 3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID144606427
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Name3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCNC1=CC(=O)C(OC)=C(CCCCCCCCN)C1=O
InChIInChI=1S/C20H34N2O3/c1-3-4-11-14-22-17-15-18(23)20(25-2)16(19(17)24)12-9-7-5-6-8-10-13-21/h15,22H,3-14,21H2,1-2H3
InChIKeyNREGGLIZBORXAG-UHFFFAOYSA-N
XLogP3.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dienylamino)butanoate
CID 71457893
4-(4-Methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dienylamino)butanoic acid
CID 71461524
19-Methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione
CID 72705645
5-(Hexylamino)-2-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
CID 72705647
2,5-Bis(methylamino)-3-octadecyl-1,4-benzoquinone
CID 634494
3,6-Bis((2-aminoethyl)imino)-2-undecyl-1,4-cyclohexadiene-1,4-diol
CID 365091
2,5-Cyclohexadiene-1,4-dione, 2,5-bis(decylamino)-3-methoxy-6-methyl-
CID 156125
2-Methoxy-5-methyl-3,6-bis(tetradecylamino)cyclohexa-2,5-diene-1,4-dione
CID 319227
2-Ethoxy-5-methyl-3,6-bis(octadecylamino)cyclohexa-2,5-diene-1,4-dione
CID 321360
2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate
CID 10672228
2-(Decylamino)-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 68028757
Butyl 4-(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dienylamino)butanoate
CID 73774907

Frequently Asked Questions

What is the IUPAC name of 3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione (CID 144606427) is 3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione is CCCCCNC1=CC(=O)C(OC)=C(CCCCCCCCN)C1=O.
What is the InChIKey of 3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is NREGGLIZBORXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-3-4-11-14-22-17-15-18(23)20(25-2)16(19(17)24)12-9-7-5-6-8-10-13-21/h15,22H,3-14,21H2,1-2H3.
What are the key properties of 3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione?
3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 350.50 g/mol, XLogP of 3.39, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 144606427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).