N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide

C19H26N4O4 — CID 90862940

IUPACN,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide
SMILES[H]/N=C1\CC(=O)C=C\C1=N/c1ccc(NCCC[N+]([O-])(CCO)CCO)cc1
InChIInChI=1S/C19H26N4O4/c20-18-14-17(26)6-7-19(18)22-16-4-2-15(3-5-16)21-8-1-9-23(27,10-12-24)11-13-25/h2-7,20-21,24-25H,1,8-14H2/b20-18+,22-19+
InChIKeyWODWHPKHPNYQTR-LNELDATLSA-N
MW374.44 g/mol
LogP1.41
Rot. Bonds10

About N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide

N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide (PubChem CID 90862940) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide.

Molecular Properties

Compound NameN,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide
PubChem CID90862940
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC NameN,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide
SMILES[H]/N=C1\CC(=O)C=C\C1=N/c1ccc(NCCC[N+]([O-])(CCO)CCO)cc1
InChIInChI=1S/C19H26N4O4/c20-18-14-17(26)6-7-19(18)22-16-4-2-15(3-5-16)21-8-1-9-23(27,10-12-24)11-13-25/h2-7,20-21,24-25H,1,8-14H2/b20-18+,22-19+
InChIKeyWODWHPKHPNYQTR-LNELDATLSA-N
XLogP1.41
TPSA128.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.41
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one
CID 90987004
4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol
CID 91328171
2-(4-diazenylanilino)ethanol
CID 24884299
N,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide
CID 87532642
2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione
CID 123245711
N,N'-bis(4-nitrosophenyl)hexane-1,6-diamine
CID 150734561
4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol
CID 90816004
4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol
CID 137031994
4-[3-(2-hydroxyethoxy)propylamino]benzenesulfonamide
CID 106306869
4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
CID 122182389
1,4-bis[4-(2-hydroxyethylamino)phenyl]butane-1,4-dione
CID 70882599
4-[4-(benzenesulfonyl)anilino]butanoic acid
CID 90075907

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide?
The IUPAC name of N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide (CID 90862940) is N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide.
What is the SMILES notation for N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide?
The canonical SMILES for N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide is [H]/N=C1\CC(=O)C=C\C1=N/c1ccc(NCCC[N+]([O-])(CCO)CCO)cc1.
What is the InChIKey of N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide?
The InChIKey is WODWHPKHPNYQTR-LNELDATLSA-N. The full InChI is InChI=1S/C19H26N4O4/c20-18-14-17(26)6-7-19(18)22-16-4-2-15(3-5-16)21-8-1-9-23(27,10-12-24)11-13-25/h2-7,20-21,24-25H,1,8-14H2/b20-18+,22-19+.
What are the key properties of N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide?
N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide has a molecular weight of 374.44 g/mol, XLogP of 1.41, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide is sourced from PubChem (CID 90862940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).