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

C31H44N6O2 — CID 70820257

IUPAC4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one
SMILESCCN(CC)CCNc1ccc(/N=C2/C=C(Nc3ccc(NCCN(CC)CC)cc3)C(O)=C(C)C2=O)cc1
InChIInChI=1S/C31H44N6O2/c1-6-36(7-2)20-18-32-24-10-14-26(15-11-24)34-28-22-29(31(39)23(5)30(28)38)35-27-16-12-25(13-17-27)33-19-21-37(8-3)9-4/h10-17,22,32-34,38H,6-9,18-21H2,1-5H3/b35-29-
InChIKeyDRNLVLLGJCGHBE-MJPNWULPSA-N
MW532.73 g/mol
LogP5.68
Rot. Bonds15

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

4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one (PubChem CID 70820257) has the molecular formula C31H44N6O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one
PubChem CID70820257
Molecular FormulaC31H44N6O2
Molecular Weight532.73 g/mol
Exact Mass532.35
IUPAC Name4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one
SMILESCCN(CC)CCNc1ccc(/N=C2/C=C(Nc3ccc(NCCN(CC)CC)cc3)C(O)=C(C)C2=O)cc1
InChIInChI=1S/C31H44N6O2/c1-6-36(7-2)20-18-32-24-10-14-26(15-11-24)34-28-22-29(31(39)23(5)30(28)38)35-27-16-12-25(13-17-27)33-19-21-37(8-3)9-4/h10-17,22,32-34,38H,6-9,18-21H2,1-5H3/b35-29-
InChIKeyDRNLVLLGJCGHBE-MJPNWULPSA-N
XLogP5.68
TPSA92.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 55.68
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-hydroxycyclohexa-2,4-dien-1-one
CID 70820291
5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one
CID 70820288
4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one
CID 143820240
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
2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
CID 70820244
N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 107913689
N',N'-diethyl-N-(4-piperidin-1-ylphenyl)ethane-1,2-diamine
CID 63179252
4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one
CID 90987004
4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol
CID 90816004
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one (CID 70820257) is 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-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-hydroxy-2-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one is CCN(CC)CCNc1ccc(/N=C2/C=C(Nc3ccc(NCCN(CC)CC)cc3)C(O)=C(C)C2=O)cc1.
What is the InChIKey of 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one?
The InChIKey is DRNLVLLGJCGHBE-MJPNWULPSA-N. The full InChI is InChI=1S/C31H44N6O2/c1-6-36(7-2)20-18-32-24-10-14-26(15-11-24)34-28-22-29(31(39)23(5)30(28)38)35-27-16-12-25(13-17-27)33-19-21-37(8-3)9-4/h10-17,22,32-34,38H,6-9,18-21H2,1-5H3/b35-29-.
What are the key properties of 4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one?
4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one has a molecular weight of 532.73 g/mol, XLogP of 5.68, 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-hydroxy-2-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 70820257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).