N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide

C18H19N3O2 — CID 76705083

IUPACN-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide
SMILESCC(=Cc1ccc(C)cc1-c1cccc(O)c1)C(=O)N=C(N)N
InChIInChI=1S/C18H19N3O2/c1-11-6-7-14(9-12(2)17(23)21-18(19)20)16(8-11)13-4-3-5-15(22)10-13/h3-10,22H,1-2H3,(H4,19,20,21,23)
InChIKeyOFHVOGRPTXJMQP-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.57
Rot. Bonds3

About N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide

N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide (PubChem CID 76705083) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide
PubChem CID76705083
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC NameN-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide
SMILESCC(=Cc1ccc(C)cc1-c1cccc(O)c1)C(=O)N=C(N)N
InChIInChI=1S/C18H19N3O2/c1-11-6-7-14(9-12(2)17(23)21-18(19)20)16(8-11)13-4-3-5-15(22)10-13/h3-10,22H,1-2H3,(H4,19,20,21,23)
InChIKeyOFHVOGRPTXJMQP-UHFFFAOYSA-N
XLogP2.57
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 76705078
N-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 76705077
3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 75628331
N-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide
CID 76705026
(E)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214823
(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-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 51347701
(E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide
CID 66974114
(E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 51347696
3-(2,4-dimethylphenyl)phenol
CID 53218508
[2-(3-hydroxyphenyl)-4-methylphenyl] dihydrogen phosphate
CID 67822669

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide?
The IUPAC name of N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide (CID 76705083) is N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide is CC(=Cc1ccc(C)cc1-c1cccc(O)c1)C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide?
The InChIKey is OFHVOGRPTXJMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-11-6-7-14(9-12(2)17(23)21-18(19)20)16(8-11)13-4-3-5-15(22)10-13/h3-10,22H,1-2H3,(H4,19,20,21,23).
What are the key properties of N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide?
N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide has a molecular weight of 309.37 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 76705083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).