benzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride

C15H20ClN3O — CID 72806114

IUPACbenzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride
SMILESC=CCNC(=O)N(/C=[NH+]/Cc1ccccc1)CC=C.[Cl-]
InChIInChI=1S/C15H19N3O.ClH/c1-3-10-17-15(19)18(11-4-2)13-16-12-14-8-6-5-7-9-14;/h3-9,13H,1-2,10-12H2,(H,17,19);1H/b16-13+;
InChIKeyZZVAOABRFLKITC-ZUQRMPMESA-N
MW293.80 g/mol
LogP-2.32
Rot. Bonds7

About benzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride

benzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride (PubChem CID 72806114) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is benzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride.

Molecular Properties

Compound Namebenzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride
PubChem CID72806114
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Namebenzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride
SMILESC=CCNC(=O)N(/C=[NH+]/Cc1ccccc1)CC=C.[Cl-]
InChIInChI=1S/C15H19N3O.ClH/c1-3-10-17-15(19)18(11-4-2)13-16-12-14-8-6-5-7-9-14;/h3-9,13H,1-2,10-12H2,(H,17,19);1H/b16-13+;
InChIKeyZZVAOABRFLKITC-ZUQRMPMESA-N
XLogP-2.32
TPSA46.31 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 5-2.32
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride?
The IUPAC name of benzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride (CID 72806114) is benzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride.
What is the SMILES notation for benzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride?
The canonical SMILES for benzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride is C=CCNC(=O)N(/C=[NH+]/Cc1ccccc1)CC=C.[Cl-].
What is the InChIKey of benzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride?
The InChIKey is ZZVAOABRFLKITC-ZUQRMPMESA-N. The full InChI is InChI=1S/C15H19N3O.ClH/c1-3-10-17-15(19)18(11-4-2)13-16-12-14-8-6-5-7-9-14;/h3-9,13H,1-2,10-12H2,(H,17,19);1H/b16-13+;.
What are the key properties of benzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride?
benzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride has a molecular weight of 293.80 g/mol, XLogP of -2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[prop-2-enyl(prop-2-enylcarbamoyl)amino]methylidene]azanium chloride is sourced from PubChem (CID 72806114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).