N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide

C18H20ClN3O4 — CID 54163686

IUPACN-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide
SMILESCC(=O)NC1=CC(=O)C(Cl)=C/C1=N\c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C18H20ClN3O4/c1-12(25)20-17-11-18(26)15(19)10-16(17)21-13-2-4-14(5-3-13)22(6-8-23)7-9-24/h2-5,10-11,23-24H,6-9H2,1H3,(H,20,25)/b21-16+
InChIKeyOQEHHOUKOFNMFY-LTGZKZEYSA-N
MW377.83 g/mol
LogP1.28
Rot. Bonds7

About N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide

N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide (PubChem CID 54163686) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide
PubChem CID54163686
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC NameN-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide
SMILESCC(=O)NC1=CC(=O)C(Cl)=C/C1=N\c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C18H20ClN3O4/c1-12(25)20-17-11-18(26)15(19)10-16(17)21-13-2-4-14(5-3-13)22(6-8-23)7-9-24/h2-5,10-11,23-24H,6-9H2,1H3,(H,20,25)/b21-16+
InChIKeyOQEHHOUKOFNMFY-LTGZKZEYSA-N
XLogP1.28
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]ethanone
CID 134216748
acetic acid;2-[N-(2-hydroxyethyl)anilino]ethanol
CID 22412424
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
N-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide
CID 59128057
2-[N-(2-hydroxyethyl)-4-[(4-propan-2-ylphenyl)diazenyl]anilino]ethanol
CID 102397474
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methanone
CID 138706407
1-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69093819
N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide
CID 168520060
2-[N-(2-hydroxyethyl)-4-propan-2-ylanilino]ethanol
CID 22327727
2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate
CID 57355889
3-[4-(dimethylamino)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108894808

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide?
The IUPAC name of N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide (CID 54163686) is N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide.
What is the SMILES notation for N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide?
The canonical SMILES for N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide is CC(=O)NC1=CC(=O)C(Cl)=C/C1=N\c1ccc(N(CCO)CCO)cc1.
What is the InChIKey of N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide?
The InChIKey is OQEHHOUKOFNMFY-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-12(25)20-17-11-18(26)15(19)10-16(17)21-13-2-4-14(5-3-13)22(6-8-23)7-9-24/h2-5,10-11,23-24H,6-9H2,1H3,(H,20,25)/b21-16+.
What are the key properties of N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide?
N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide has a molecular weight of 377.83 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide is sourced from PubChem (CID 54163686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).