2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione

C30H40N4O4 — CID 10481794

IUPAC2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCNC1=CC(=O)C(NCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIInChI=1S/C30H40N4O4/c1-5-33(21-23-11-7-9-13-29(23)37-3)17-15-31-25-19-28(36)26(20-27(25)35)32-16-18-34(6-2)22-24-12-8-10-14-30(24)38-4/h7-14,19-20,31-32H,5-6,15-18,21-22H2,1-4H3
InChIKeyYBQQXJJEGWLVHY-UHFFFAOYSA-N
MW520.67 g/mol
LogP3.15
Rot. Bonds16

About 2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10481794) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID10481794
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCNC1=CC(=O)C(NCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIInChI=1S/C30H40N4O4/c1-5-33(21-23-11-7-9-13-29(23)37-3)17-15-31-25-19-28(36)26(20-27(25)35)32-16-18-34(6-2)22-24-12-8-10-14-30(24)38-4/h7-14,19-20,31-32H,5-6,15-18,21-22H2,1-4H3
InChIKeyYBQQXJJEGWLVHY-UHFFFAOYSA-N
XLogP3.15
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione (CID 10481794) is 2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione is CCN(CCNC1=CC(=O)C(NCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC.
What is the InChIKey of 2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YBQQXJJEGWLVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-5-33(21-23-11-7-9-13-29(23)37-3)17-15-31-25-19-28(36)26(20-27(25)35)32-16-18-34(6-2)22-24-12-8-10-14-30(24)38-4/h7-14,19-20,31-32H,5-6,15-18,21-22H2,1-4H3.
What are the key properties of 2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 520.67 g/mol, XLogP of 3.15, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10481794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).