(E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

C19H21N5O — CID 58214856

IUPAC(E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILES[H]/N=C(\N)c1ccc(-c2ccccc2/C=C(\C)C(=O)N=C(N)N)c(C)c1
InChIInChI=1S/C19H21N5O/c1-11-9-14(17(20)21)7-8-15(11)16-6-4-3-5-13(16)10-12(2)18(25)24-19(22)23/h3-10H,1-2H3,(H3,20,21)(H4,22,23,24,25)/b12-10+
InChIKeyNCBVXSVEUXRIMC-ZRDIBKRKSA-N
MW335.41 g/mol
LogP2.15
Rot. Bonds4

About (E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

(E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (PubChem CID 58214856) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is (E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
PubChem CID58214856
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name(E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILES[H]/N=C(\N)c1ccc(-c2ccccc2/C=C(\C)C(=O)N=C(N)N)c(C)c1
InChIInChI=1S/C19H21N5O/c1-11-9-14(17(20)21)7-8-15(11)16-6-4-3-5-13(16)10-12(2)18(25)24-19(22)23/h3-10H,1-2H3,(H3,20,21)(H4,22,23,24,25)/b12-10+
InChIKeyNCBVXSVEUXRIMC-ZRDIBKRKSA-N
XLogP2.15
TPSA131.34 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.15
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'}

Analyze (E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (CID 58214856) is (E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is [H]/N=C(\N)c1ccc(-c2ccccc2/C=C(\C)C(=O)N=C(N)N)c(C)c1.
What is the InChIKey of (E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The InChIKey is NCBVXSVEUXRIMC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H21N5O/c1-11-9-14(17(20)21)7-8-15(11)16-6-4-3-5-13(16)10-12(2)18(25)24-19(22)23/h3-10H,1-2H3,(H3,20,21)(H4,22,23,24,25)/b12-10+.
What are the key properties of (E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
(E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide has a molecular weight of 335.41 g/mol, XLogP of 2.15, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-carbamimidoyl-2-methylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is sourced from PubChem (CID 58214856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).