4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide

C12H16N4O — CID 110918617

IUPAC4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide
SMILESC=CCN/C(N)=N/Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C12H16N4O/c1-2-7-15-12(14)16-8-9-3-5-10(6-4-9)11(13)17/h2-6H,1,7-8H2,(H2,13,17)(H3,14,15,16)
InChIKeyCBIMLKSETOFJBQ-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.38
Rot. Bonds5

About 4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide

4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide (PubChem CID 110918617) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide
PubChem CID110918617
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide
SMILESC=CCN/C(N)=N/Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C12H16N4O/c1-2-7-15-12(14)16-8-9-3-5-10(6-4-9)11(13)17/h2-6H,1,7-8H2,(H2,13,17)(H3,14,15,16)
InChIKeyCBIMLKSETOFJBQ-UHFFFAOYSA-N
XLogP0.38
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.38
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-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110915996
2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110062247
3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110918655
4-[(prop-2-enylamino)methyl]benzamide
CID 28563456
2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine
CID 110917866
2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1-prop-2-enylguanidine
CID 111109733
2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine
CID 111456477
2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide
CID 75418972
2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111456476
4-[[[amino-(cyclohexylamino)methylidene]amino]methyl]benzamide
CID 111030194
4-[[[amino(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111041011
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110925545

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of 4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide (CID 110918617) is 4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for 4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide is C=CCN/C(N)=N/Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide?
The InChIKey is CBIMLKSETOFJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-7-15-12(14)16-8-9-3-5-10(6-4-9)11(13)17/h2-6H,1,7-8H2,(H2,13,17)(H3,14,15,16).
What are the key properties of 4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide?
4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide has a molecular weight of 232.29 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 110918617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).