3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

C23H21N3O3 — CID 76705078

IUPAC3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILESCC(=Cc1ccc(-c2cccc(O)c2)cc1-c1cccc(O)c1)C(=O)N=C(N)N
InChIInChI=1S/C23H21N3O3/c1-14(22(29)26-23(24)25)10-18-9-8-16(15-4-2-6-19(27)11-15)13-21(18)17-5-3-7-20(28)12-17/h2-13,27-28H,1H3,(H4,24,25,26,29)
InChIKeyGSDKAAUZVFHABA-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.64
Rot. Bonds4

About 3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (PubChem CID 76705078) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.

Molecular Properties

Compound Name3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
PubChem CID76705078
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILESCC(=Cc1ccc(-c2cccc(O)c2)cc1-c1cccc(O)c1)C(=O)N=C(N)N
InChIInChI=1S/C23H21N3O3/c1-14(22(29)26-23(24)25)10-18-9-8-16(15-4-2-6-19(27)11-15)13-21(18)17-5-3-7-20(28)12-17/h2-13,27-28H,1H3,(H4,24,25,26,29)
InChIKeyGSDKAAUZVFHABA-UHFFFAOYSA-N
XLogP3.64
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide
CID 76705083
3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 75628331
N-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 76705077
(E)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214823
(E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 51347701
N-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide
CID 76705026
(2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide
CID 58214815
methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate
CID 58214874
(E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 51347696
(E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide
CID 66974114
(E)-N-(diaminomethylidene)-3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylprop-2-enamide
CID 146028195
2-ethyl-4-(3-hydroxyphenyl)phenol
CID 101302560

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The IUPAC name of 3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (CID 76705078) is 3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.
What is the SMILES notation for 3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The canonical SMILES for 3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is CC(=Cc1ccc(-c2cccc(O)c2)cc1-c1cccc(O)c1)C(=O)N=C(N)N.
What is the InChIKey of 3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The InChIKey is GSDKAAUZVFHABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-14(22(29)26-23(24)25)10-18-9-8-16(15-4-2-6-19(27)11-15)13-21(18)17-5-3-7-20(28)12-17/h2-13,27-28H,1H3,(H4,24,25,26,29).
What are the key properties of 3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide has a molecular weight of 387.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is sourced from PubChem (CID 76705078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).