4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one

C20H28N4O3 — CID 90987004

IUPAC4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one
SMILES[H]/N=C1\CC(=O)C(C)=C\C1=N/c1ccc(NCCCN(CCO)CCO)cc1
InChIInChI=1S/C20H28N4O3/c1-15-13-19(18(21)14-20(15)27)23-17-5-3-16(4-6-17)22-7-2-8-24(9-11-25)10-12-26/h3-6,13,21-22,25-26H,2,7-12,14H2,1H3/b21-18+,23-19+
InChIKeyOXRUQHWHUOZGQI-DFFNRHJVSA-N
MW372.47 g/mol
LogP1.79
Rot. Bonds10

About 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one

4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one (PubChem CID 90987004) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one
PubChem CID90987004
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one
SMILES[H]/N=C1\CC(=O)C(C)=C\C1=N/c1ccc(NCCCN(CCO)CCO)cc1
InChIInChI=1S/C20H28N4O3/c1-15-13-19(18(21)14-20(15)27)23-17-5-3-16(4-6-17)22-7-2-8-24(9-11-25)10-12-26/h3-6,13,21-22,25-26H,2,7-12,14H2,1H3/b21-18+,23-19+
InChIKeyOXRUQHWHUOZGQI-DFFNRHJVSA-N
XLogP1.79
TPSA109.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol
CID 91328171
4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol
CID 90816004
N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide
CID 90862940
2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione
CID 123245711
4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol
CID 137031994
4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one
CID 70820257
4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one
CID 70820291
2-(4-diazenylanilino)ethanol
CID 24884299
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-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one
CID 70820288
N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2-dimethyl-N'-(4-methylphenyl)propanediamide
CID 58419108
4-[4-(butylamino)phenyl]imino-6-[4-(ethylamino)phenyl]imino-2-methoxycyclohexane-1,3-dione
CID 123780677

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one?
The IUPAC name of 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one (CID 90987004) is 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one is [H]/N=C1\CC(=O)C(C)=C\C1=N/c1ccc(NCCCN(CCO)CCO)cc1.
What is the InChIKey of 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one?
The InChIKey is OXRUQHWHUOZGQI-DFFNRHJVSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-15-13-19(18(21)14-20(15)27)23-17-5-3-16(4-6-17)22-7-2-8-24(9-11-25)10-12-26/h3-6,13,21-22,25-26H,2,7-12,14H2,1H3/b21-18+,23-19+.
What are the key properties of 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one?
4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one has a molecular weight of 372.47 g/mol, XLogP of 1.79, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 90987004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).