6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane

C22H25N3O2 — CID 161312064

IUPAC6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane
SMILESC.CCC1=C(O)C(Cc2ccc(N)cc2)=C/C(=N/c2ccc(N)cc2)C1=O
InChIInChI=1S/C21H21N3O2.CH4/c1-2-18-20(25)14(11-13-3-5-15(22)6-4-13)12-19(21(18)26)24-17-9-7-16(23)8-10-17;/h3-10,12,25H,2,11,22-23H2,1H3;1H4/b24-19-;
InChIKeyWBPCFYBJCGMUSG-BMGIYVBOSA-N
MW363.46 g/mol
LogP4.53
Rot. Bonds4

About 6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane

6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane (PubChem CID 161312064) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane.

Molecular Properties

Compound Name6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane
PubChem CID161312064
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane
SMILESC.CCC1=C(O)C(Cc2ccc(N)cc2)=C/C(=N/c2ccc(N)cc2)C1=O
InChIInChI=1S/C21H21N3O2.CH4/c1-2-18-20(25)14(11-13-3-5-15(22)6-4-13)12-19(21(18)26)24-17-9-7-16(23)8-10-17;/h3-10,12,25H,2,11,22-23H2,1H3;1H4/b24-19-;
InChIKeyWBPCFYBJCGMUSG-BMGIYVBOSA-N
XLogP4.53
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane
CID 158499107
5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one
CID 159061794
8-amino-4-(4-ethylphenyl)imino-5-hydroxynaphthalen-1-one
CID 135709752
4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol)
CID 157077218
4-[(4-ethylphenyl)methyl]aniline
CID 39242922
3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 14670382
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione
CID 158345188
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
CID 157414016
5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one
CID 158671985
4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane
CID 159987460

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane?
The IUPAC name of 6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane (CID 161312064) is 6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane.
What is the SMILES notation for 6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane?
The canonical SMILES for 6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane is C.CCC1=C(O)C(Cc2ccc(N)cc2)=C/C(=N/c2ccc(N)cc2)C1=O.
What is the InChIKey of 6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane?
The InChIKey is WBPCFYBJCGMUSG-BMGIYVBOSA-N. The full InChI is InChI=1S/C21H21N3O2.CH4/c1-2-18-20(25)14(11-13-3-5-15(22)6-4-13)12-19(21(18)26)24-17-9-7-16(23)8-10-17;/h3-10,12,25H,2,11,22-23H2,1H3;1H4/b24-19-;.
What are the key properties of 6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane?
6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane has a molecular weight of 363.46 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane is sourced from PubChem (CID 161312064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).