N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide

C20H20Cl2N6O2 — CID 174544055

IUPACN-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide
SMILESNC(N)=NC(=O)C=Cc1c(Cl)cccc1Cl.NC(N)=NC(=O)C=Cc1ccccc1
InChIInChI=1S/C10H9Cl2N3O.C10H11N3O/c11-7-2-1-3-8(12)6(7)4-5-9(16)15-10(13)14;11-10(12)13-9(14)7-6-8-4-2-1-3-5-8/h1-5H,(H4,13,14,15,16);1-7H,(H4,11,12,13,14)
InChIKeyMVISFOGIMSTTFF-UHFFFAOYSA-N
MW447.33 g/mol
LogP2.31
Rot. Bonds4

About N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide

N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide (PubChem CID 174544055) has the molecular formula C20H20Cl2N6O2 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide
PubChem CID174544055
Molecular FormulaC20H20Cl2N6O2
Molecular Weight447.33 g/mol
Exact Mass446.10
IUPAC NameN-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide
SMILESNC(N)=NC(=O)C=Cc1c(Cl)cccc1Cl.NC(N)=NC(=O)C=Cc1ccccc1
InChIInChI=1S/C10H9Cl2N3O.C10H11N3O/c11-7-2-1-3-8(12)6(7)4-5-9(16)15-10(13)14;11-10(12)13-9(14)7-6-8-4-2-1-3-5-8/h1-5H,(H4,13,14,15,16);1-7H,(H4,11,12,13,14)
InChIKeyMVISFOGIMSTTFF-UHFFFAOYSA-N
XLogP2.31
TPSA162.94 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 52.31
H-Bond Donors ≤ 54
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-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide
CID 69436446
(E)-N-[amino(dimethylamino)methylidene]-3-phenylprop-2-enamide
CID 58870295
N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide
CID 174530124
N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide
CID 159702567
(E)-N-(2-chlorophenyl)imino-3-phenylprop-2-enamide
CID 11054763
N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide
CID 69436299
(E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 84549562
N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 69437134
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 51327918
(E)-N-(diaminomethylidene)-3-[3-(fluoromethoxy)phenyl]prop-2-enamide
CID 118487562
(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide
CID 69438320

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide?
The IUPAC name of N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide (CID 174544055) is N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide.
What is the SMILES notation for N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide?
The canonical SMILES for N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide is NC(N)=NC(=O)C=Cc1c(Cl)cccc1Cl.NC(N)=NC(=O)C=Cc1ccccc1.
What is the InChIKey of N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide?
The InChIKey is MVISFOGIMSTTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O.C10H11N3O/c11-7-2-1-3-8(12)6(7)4-5-9(16)15-10(13)14;11-10(12)13-9(14)7-6-8-4-2-1-3-5-8/h1-5H,(H4,13,14,15,16);1-7H,(H4,11,12,13,14).
What are the key properties of N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide?
N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide has a molecular weight of 447.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide is sourced from PubChem (CID 174544055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).