5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

C24H34N2O3 — CID 56925982

IUPAC5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(C)=C(C)C1=O)Cc1ccccc1OC
InChIInChI=1S/C24H34N2O3/c1-5-26(17-20-12-8-9-13-23(20)29-4)15-11-7-6-10-14-25-21-16-22(27)18(2)19(3)24(21)28/h8-9,12-13,16,25H,5-7,10-11,14-15,17H2,1-4H3
InChIKeyASNWOHSUKKNPGO-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.04
Rot. Bonds12

About 5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 56925982) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID56925982
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(C)=C(C)C1=O)Cc1ccccc1OC
InChIInChI=1S/C24H34N2O3/c1-5-26(17-20-12-8-9-13-23(20)29-4)15-11-7-6-10-14-25-21-16-22(27)18(2)19(3)24(21)28/h8-9,12-13,16,25H,5-7,10-11,14-15,17H2,1-4H3
InChIKeyASNWOHSUKKNPGO-UHFFFAOYSA-N
XLogP4.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (CID 56925982) is 5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is CCN(CCCCCCNC1=CC(=O)C(C)=C(C)C1=O)Cc1ccccc1OC.
What is the InChIKey of 5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ASNWOHSUKKNPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-5-26(17-20-12-8-9-13-23(20)29-4)15-11-7-6-10-14-25-21-16-22(27)18(2)19(3)24(21)28/h8-9,12-13,16,25H,5-7,10-11,14-15,17H2,1-4H3.
What are the key properties of 5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 398.55 g/mol, XLogP of 4.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 56925982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).