2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione

C32H44N4O4 — CID 10007683

IUPAC2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCNC1=CC(=O)C(NCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIInChI=1S/C32H44N4O4/c1-5-35(23-25-13-7-9-15-31(25)39-3)19-11-17-33-27-21-30(38)28(22-29(27)37)34-18-12-20-36(6-2)24-26-14-8-10-16-32(26)40-4/h7-10,13-16,21-22,33-34H,5-6,11-12,17-20,23-24H2,1-4H3
InChIKeyGWPNFCVXNGPDFU-UHFFFAOYSA-N
MW548.73 g/mol
LogP3.93
Rot. Bonds18

About 2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10007683) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is 2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID10007683
Molecular FormulaC32H44N4O4
Molecular Weight548.73 g/mol
Exact Mass548.34
IUPAC Name2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCNC1=CC(=O)C(NCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIInChI=1S/C32H44N4O4/c1-5-35(23-25-13-7-9-15-31(25)39-3)19-11-17-33-27-21-30(38)28(22-29(27)37)34-18-12-20-36(6-2)24-26-14-8-10-16-32(26)40-4/h7-10,13-16,21-22,33-34H,5-6,11-12,17-20,23-24H2,1-4H3
InChIKeyGWPNFCVXNGPDFU-UHFFFAOYSA-N
XLogP3.93
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.73
LogP ≤ 53.93
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[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

2(1H)-Pyridinone, 5-ethyl-3-(((2-methoxy-4-methylphenyl)methyl)amino)-6-methyl-
CID 454368
2(1H)-Pyridinone, 5-ethyl-3-(((2-methoxy-5-methylphenyl)methyl)amino)-6-methyl-
CID 454369
2(1H)-Pyridinone, 5-ethyl-3-(((2-methoxyphenyl)methyl)amino)-6-methyl-
CID 454348
2(1H)-Pyridinone, 3-(((2-ethoxyphenyl)methyl)amino)-5-ethyl-6-methyl-
CID 454350
Memoquin
CID 9917279
2(1H)-Pyridinone, 5-ethyl-3-(((2-methoxy-3-methylphenyl)methyl)amino)-6-methyl-
CID 454367
5-[6-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]-2-[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 45267426
2,5-bis[6-[ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 45269143
Methoctramine free base
CID 4108
2,5-Bis[6-[ethyl-[(3-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 10054807
2,5-Bis[6-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 10100190
2,5-Bis[6-[(2-methoxyphenyl)methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 10348158

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione (CID 10007683) is 2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione is CCN(CCCNC1=CC(=O)C(NCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC.
What is the InChIKey of 2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GWPNFCVXNGPDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-5-35(23-25-13-7-9-15-31(25)39-3)19-11-17-33-27-21-30(38)28(22-29(27)37)34-18-12-20-36(6-2)24-26-14-8-10-16-32(26)40-4/h7-10,13-16,21-22,33-34H,5-6,11-12,17-20,23-24H2,1-4H3.
What are the key properties of 2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 548.73 g/mol, XLogP of 3.93, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10007683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).