N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide

C11H13N3O — CID 69438320

IUPACN-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1C=CC(=O)N=C(N)N
InChIInChI=1S/C11H13N3O/c1-8-4-2-3-5-9(8)6-7-10(15)14-11(12)13/h2-7H,1H3,(H4,12,13,14,15)
InChIKeyMMVUASXGHTWYSF-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.81
Rot. Bonds2

About N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide

N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide (PubChem CID 69438320) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide
PubChem CID69438320
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC NameN-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1C=CC(=O)N=C(N)N
InChIInChI=1S/C11H13N3O/c1-8-4-2-3-5-9(8)6-7-10(15)14-11(12)13/h2-7H,1H3,(H4,12,13,14,15)
InChIKeyMMVUASXGHTWYSF-UHFFFAOYSA-N
XLogP0.81
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide
CID 11481971
(E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 163922974
N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine
CID 174544050
(2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide
CID 58870307
(E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide
CID 15940935
(1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one
CID 11814409
(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
CID 91348083
1-(4-aminophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 53405740
methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate
CID 60637866
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide
CID 54529881
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide?
The IUPAC name of N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide (CID 69438320) is N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide is Cc1ccccc1C=CC(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide?
The InChIKey is MMVUASXGHTWYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-8-4-2-3-5-9(8)6-7-10(15)14-11(12)13/h2-7H,1H3,(H4,12,13,14,15).
What are the key properties of N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide?
N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide has a molecular weight of 203.24 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 69438320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).