2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione

C32H48N4O4 — CID 11757349

IUPAC2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccco2)=CC1=O)Cc1ccco1
InChIInChI=1S/C32H48N4O4/c1-3-35(25-27-15-13-21-39-27)19-11-7-5-9-17-33-29-23-32(38)30(24-31(29)37)34-18-10-6-8-12-20-36(4-2)26-28-16-14-22-40-28/h13-16,21-24,33-34H,3-12,17-20,25-26H2,1-2H3
InChIKeyYKCMZUSFFWAFBL-UHFFFAOYSA-N
MW552.76 g/mol
LogP5.44
Rot. Bonds22

About 2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 11757349) has the molecular formula C32H48N4O4 and a molecular weight of 552.76 g/mol. Its IUPAC name is 2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID11757349
Molecular FormulaC32H48N4O4
Molecular Weight552.76 g/mol
Exact Mass552.37
IUPAC Name2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccco2)=CC1=O)Cc1ccco1
InChIInChI=1S/C32H48N4O4/c1-3-35(25-27-15-13-21-39-27)19-11-7-5-9-17-33-29-23-32(38)30(24-31(29)37)34-18-10-6-8-12-20-36(4-2)26-28-16-14-22-40-28/h13-16,21-24,33-34H,3-12,17-20,25-26H2,1-2H3
InChIKeyYKCMZUSFFWAFBL-UHFFFAOYSA-N
XLogP5.44
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 11475093
N-Butyl-5-methyl-N-[(5-methyl-2-furanyl)methyl]-2-furanmethanamine
CID 4597757
N,N-bis[(5-methylfuran-2-yl)methyl]propan-1-amine
CID 5217129
3-Cyclobutene-1,2-dione, 3-(methylamino)-4-((2-(((5-(1-piperidinylmethyl)-2-furanyl)methyl)amino)ethyl)amino)-
CID 3077650
N,N'-Difurfuryloxamide
CID 330826
Bis((furan-2-yl)methyl)amine
CID 557214
N-(2-(2-furyl)-1-{[(2-hydroxyethyl)amino]carbonyl}vinyl)-2-furamide
CID 1714163
N,N-diethyl-N',N'-bis[(5-methylfuran-2-yl)methyl]propane-1,3-diamine
CID 3955702
N-[(1E)-3-(tert-butylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5738190
1-Furan-2-ylmethyl-3-[6-(3-furan-2-ylmethyl-ureido)-hexyl]-urea
CID 329036
(Z)-N-(1-(furan-2-yl)-3-morpholino-3-oxoprop-1-en-2-yl)furan-2-carboxamide
CID 1607515
3-[(2-Furylmethyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 649993

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (CID 11757349) is 2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccco2)=CC1=O)Cc1ccco1.
What is the InChIKey of 2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YKCMZUSFFWAFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O4/c1-3-35(25-27-15-13-21-39-27)19-11-7-5-9-17-33-29-23-32(38)30(24-31(29)37)34-18-10-6-8-12-20-36(4-2)26-28-16-14-22-40-28/h13-16,21-24,33-34H,3-12,17-20,25-26H2,1-2H3.
What are the key properties of 2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 552.76 g/mol, XLogP of 5.44, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[6-[ethyl(furan-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11757349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).