N-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide

C18H21N3O2 — CID 59128057

IUPACN-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide
SMILESCC(=O)NC1=C(C)C(=O)C(C)=C/C1=N\c1ccc(N(C)C)cc1
InChIInChI=1S/C18H21N3O2/c1-11-10-16(17(19-13(3)22)12(2)18(11)23)20-14-6-8-15(9-7-14)21(4)5/h6-10H,1-5H3,(H,19,22)/b20-16+
InChIKeyWTJBFLRKODIIBZ-CAPFRKAQSA-N
MW311.39 g/mol
LogP2.76
Rot. Bonds3

About N-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide

N-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide (PubChem CID 59128057) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide
PubChem CID59128057
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC NameN-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide
SMILESCC(=O)NC1=C(C)C(=O)C(C)=C/C1=N\c1ccc(N(C)C)cc1
InChIInChI=1S/C18H21N3O2/c1-11-10-16(17(19-13(3)22)12(2)18(11)23)20-14-6-8-15(9-7-14)21(4)5/h6-10H,1-5H3,(H,19,22)/b20-16+
InChIKeyWTJBFLRKODIIBZ-CAPFRKAQSA-N
XLogP2.76
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide
CID 54163686
(Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one
CID 135671312
N-(4-amino-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide
CID 89320477
N-(4-acetamidophenyl)-4-(dimethylamino)benzamide
CID 669679
N-[2-chloro-5-(dimethylamino)phenyl]acetamide
CID 130011997
N'-[4-(dimethylamino)phenyl]ethanimidamide;dihydrobromide
CID 45261151
2,5-dimethyl-4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one
CID 132567956
N-(4-acetamidophenyl)-2-[N-acetyl-4-(dimethylamino)anilino]acetamide
CID 113176781
N-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride
CID 173435863
4-[[4-(dimethylamino)phenyl]-[2-(4-methylphenyl)iminonaphthalen-1-ylidene]methyl]-N,N-dimethylaniline
CID 21123860
sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
N'-methyl-N'-(4-methylphenyl)acetohydrazide
CID 125498843

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide?
The IUPAC name of N-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide (CID 59128057) is N-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide.
What is the SMILES notation for N-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide?
The canonical SMILES for N-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide is CC(=O)NC1=C(C)C(=O)C(C)=C/C1=N\c1ccc(N(C)C)cc1.
What is the InChIKey of N-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide?
The InChIKey is WTJBFLRKODIIBZ-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-11-10-16(17(19-13(3)22)12(2)18(11)23)20-14-6-8-15(9-7-14)21(4)5/h6-10H,1-5H3,(H,19,22)/b20-16+.
What are the key properties of N-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide?
N-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide has a molecular weight of 311.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide is sourced from PubChem (CID 59128057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).