N-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide

C17H17N3O3 — CID 76705077

IUPACN-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide
SMILESCC(=Cc1ccccc1-c1cc(O)cc(O)c1)C(=O)N=C(N)N
InChIInChI=1S/C17H17N3O3/c1-10(16(23)20-17(18)19)6-11-4-2-3-5-15(11)12-7-13(21)9-14(22)8-12/h2-9,21-22H,1H3,(H4,18,19,20,23)
InChIKeyPHFHQRGBVXCQAZ-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.97
Rot. Bonds3

About N-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide

N-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide (PubChem CID 76705077) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide
PubChem CID76705077
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide
SMILESCC(=Cc1ccccc1-c1cc(O)cc(O)c1)C(=O)N=C(N)N
InChIInChI=1S/C17H17N3O3/c1-10(16(23)20-17(18)19)6-11-4-2-3-5-15(11)12-7-13(21)9-14(22)8-12/h2-9,21-22H,1H3,(H4,18,19,20,23)
InChIKeyPHFHQRGBVXCQAZ-UHFFFAOYSA-N
XLogP1.97
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.97
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

(E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]prop-2-enamide
CID 177376060
(E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide
CID 177376061
(E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N,N-dimethylprop-2-enamide
CID 177376063
(E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 51347861
(E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
CID 51348149
(E)-N-(diaminomethylidene)-3-[2-(4-fluoro-3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide
CID 58214801
(E)-N-(diaminomethylidene)-3-[2-(2-fluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214826
(E)-N-(diaminomethylidene)-3-[2-(3-fluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214835
(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214841
(E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide
CID 58214842
(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214846
(E)-N-(diaminomethylidene)-3-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214854

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide (CID 76705077) is N-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide is CC(=Cc1ccccc1-c1cc(O)cc(O)c1)C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide?
The InChIKey is PHFHQRGBVXCQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-10(16(23)20-17(18)19)6-11-4-2-3-5-15(11)12-7-13(21)9-14(22)8-12/h2-9,21-22H,1H3,(H4,18,19,20,23).
What are the key properties of N-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide?
N-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide has a molecular weight of 311.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-[2-(3,5-dihydroxyphenyl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 76705077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).