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

C23H32N2O4 — CID 44598348

IUPAC2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(OC)=CC1=O)Cc1ccccc1OC
InChIInChI=1S/C23H32N2O4/c1-4-25(17-18-11-7-8-12-22(18)28-2)14-10-6-5-9-13-24-19-15-21(27)23(29-3)16-20(19)26/h7-8,11-12,15-16,24H,4-6,9-10,13-14,17H2,1-3H3
InChIKeyCJKYCZXICOUJLW-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.23
Rot. Bonds13

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

2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 44598348) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID44598348
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(OC)=CC1=O)Cc1ccccc1OC
InChIInChI=1S/C23H32N2O4/c1-4-25(17-18-11-7-8-12-22(18)28-2)14-10-6-5-9-13-24-19-15-21(27)23(29-3)16-20(19)26/h7-8,11-12,15-16,24H,4-6,9-10,13-14,17H2,1-3H3
InChIKeyCJKYCZXICOUJLW-UHFFFAOYSA-N
XLogP3.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-5-methoxycyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 44598348) is 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-5-methoxycyclohexa-2,5-diene-1,4-dione is CCN(CCCCCCNC1=CC(=O)C(OC)=CC1=O)Cc1ccccc1OC.
What is the InChIKey of 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is CJKYCZXICOUJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-4-25(17-18-11-7-8-12-22(18)28-2)14-10-6-5-9-13-24-19-15-21(27)23(29-3)16-20(19)26/h7-8,11-12,15-16,24H,4-6,9-10,13-14,17H2,1-3H3.
What are the key properties of 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-5-methoxycyclohexa-2,5-diene-1,4-dione?
2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 400.52 g/mol, XLogP of 3.23, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 44598348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).