4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one

C30H42N6O2 — CID 70820291

IUPAC4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one
SMILESCCN(CC)CCNc1ccc(/N=C2/C=C(Nc3ccc(NCCN(CC)CC)cc3)C(O)=CC2=O)cc1
InChIInChI=1S/C30H42N6O2/c1-5-35(6-2)19-17-31-23-9-13-25(14-10-23)33-27-21-28(30(38)22-29(27)37)34-26-15-11-24(12-16-26)32-18-20-36(7-3)8-4/h9-16,21-22,31-33,37H,5-8,17-20H2,1-4H3/b34-28-
InChIKeyIUTLITJISAKMST-BFYITVNDSA-N
MW518.71 g/mol
LogP5.29
Rot. Bonds15

About 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one

4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one (PubChem CID 70820291) has the molecular formula C30H42N6O2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one
PubChem CID70820291
Molecular FormulaC30H42N6O2
Molecular Weight518.71 g/mol
Exact Mass518.34
IUPAC Name4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one
SMILESCCN(CC)CCNc1ccc(/N=C2/C=C(Nc3ccc(NCCN(CC)CC)cc3)C(O)=CC2=O)cc1
InChIInChI=1S/C30H42N6O2/c1-5-35(6-2)19-17-31-23-9-13-25(14-10-23)33-27-21-28(30(38)22-29(27)37)34-26-15-11-24(12-16-26)32-18-20-36(7-3)8-4/h9-16,21-22,31-33,37H,5-8,17-20H2,1-4H3/b34-28-
InChIKeyIUTLITJISAKMST-BFYITVNDSA-N
XLogP5.29
TPSA92.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one
CID 70820257
5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one
CID 70820288
2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
CID 70820244
5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol
CID 91460158
N-[4-(aminomethyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 22693574
N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 107913689
N'-(2-anilinoethyl)-N,N,N'-triethylpropane-1,3-diamine
CID 102994521
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849
N-(4-cyclopentylphenyl)-N',N'-diethylethane-1,2-diamine
CID 3069986
4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one
CID 90987004
N',N'-diethyl-N-(4-piperidin-1-ylphenyl)ethane-1,2-diamine
CID 63179252
4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol
CID 90816004

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one?
The IUPAC name of 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one (CID 70820291) is 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one is CCN(CC)CCNc1ccc(/N=C2/C=C(Nc3ccc(NCCN(CC)CC)cc3)C(O)=CC2=O)cc1.
What is the InChIKey of 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one?
The InChIKey is IUTLITJISAKMST-BFYITVNDSA-N. The full InChI is InChI=1S/C30H42N6O2/c1-5-35(6-2)19-17-31-23-9-13-25(14-10-23)33-27-21-28(30(38)22-29(27)37)34-26-15-11-24(12-16-26)32-18-20-36(7-3)8-4/h9-16,21-22,31-33,37H,5-8,17-20H2,1-4H3/b34-28-.
What are the key properties of 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one?
4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one has a molecular weight of 518.71 g/mol, XLogP of 5.29, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 70820291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).