(E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide

C14H19N3O — CID 11481971

IUPAC(E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide
SMILESCC(C)(C)c1ccccc1/C=C/C(=O)N=C(N)N
InChIInChI=1S/C14H19N3O/c1-14(2,3)11-7-5-4-6-10(11)8-9-12(18)17-13(15)16/h4-9H,1-3H3,(H4,15,16,17,18)/b9-8+
InChIKeyZLHBIWZXHDEOFT-CMDGGOBGSA-N
MW245.33 g/mol
LogP1.80
Rot. Bonds2

About (E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide

(E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide (PubChem CID 11481971) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide
PubChem CID11481971
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide
SMILESCC(C)(C)c1ccccc1/C=C/C(=O)N=C(N)N
InChIInChI=1S/C14H19N3O/c1-14(2,3)11-7-5-4-6-10(11)8-9-12(18)17-13(15)16/h4-9H,1-3H3,(H4,15,16,17,18)/b9-8+
InChIKeyZLHBIWZXHDEOFT-CMDGGOBGSA-N
XLogP1.80
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.80
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

N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine
CID 174544050
N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide
CID 69438320
tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate
CID 89085119
3-(2-tert-butylphenyl)-2-methylprop-2-enamide
CID 163362591
(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
(E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 163922974
3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide
CID 69436446
N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide
CID 174544055
(2-tert-butylphenyl)-deuteriomethanone
CID 58810547
N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide
CID 174530124
tris(1,2-ditert-butylbenzene);methanol
CID 175055057

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide?
The IUPAC name of (E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide (CID 11481971) is (E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide?
The canonical SMILES for (E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide is CC(C)(C)c1ccccc1/C=C/C(=O)N=C(N)N.
What is the InChIKey of (E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide?
The InChIKey is ZLHBIWZXHDEOFT-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H19N3O/c1-14(2,3)11-7-5-4-6-10(11)8-9-12(18)17-13(15)16/h4-9H,1-3H3,(H4,15,16,17,18)/b9-8+.
What are the key properties of (E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide?
(E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide has a molecular weight of 245.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide is sourced from PubChem (CID 11481971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).