3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide

C13H18N4O — CID 110918655

IUPAC3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESC=CCN/C(N)=N/Cc1cccc(C(=O)NC)c1
InChIInChI=1S/C13H18N4O/c1-3-7-16-13(14)17-9-10-5-4-6-11(8-10)12(18)15-2/h3-6,8H,1,7,9H2,2H3,(H,15,18)(H3,14,16,17)
InChIKeyZPFOPXHXEALSLV-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.64
Rot. Bonds5

About 3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide

3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 110918655) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide
PubChem CID110918655
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESC=CCN/C(N)=N/Cc1cccc(C(=O)NC)c1
InChIInChI=1S/C13H18N4O/c1-3-7-16-13(14)17-9-10-5-4-6-11(8-10)12(18)15-2/h3-6,8H,1,7,9H2,2H3,(H,15,18)(H3,14,16,17)
InChIKeyZPFOPXHXEALSLV-UHFFFAOYSA-N
XLogP0.64
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.64
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110062247
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058799
3-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058808
3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058801
4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide
CID 110918617
3-[[bis(dimethylamino)methylideneamino]methyl]-N-methylbenzamide
CID 111058827
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111071184
3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058777
N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide
CID 111634033
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612
N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110982476
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111058759

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide (CID 110918655) is 3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide is C=CCN/C(N)=N/Cc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is ZPFOPXHXEALSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-7-16-13(14)17-9-10-5-4-6-11(8-10)12(18)15-2/h3-6,8H,1,7,9H2,2H3,(H,15,18)(H3,14,16,17).
What are the key properties of 3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide?
3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 246.31 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 110918655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).