3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide

C15H22N4O — CID 111071184

IUPAC3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide
SMILESC=C(C)CN/C(N)=N/Cc1cccc(C(=O)NCC)c1
InChIInChI=1S/C15H22N4O/c1-4-17-14(20)13-7-5-6-12(8-13)10-19-15(16)18-9-11(2)3/h5-8H,2,4,9-10H2,1,3H3,(H,17,20)(H3,16,18,19)
InChIKeyCXMSOCSMODCDBK-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.42
Rot. Bonds6

About 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide

3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide (PubChem CID 111071184) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide
PubChem CID111071184
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide
SMILESC=C(C)CN/C(N)=N/Cc1cccc(C(=O)NCC)c1
InChIInChI=1S/C15H22N4O/c1-4-17-14(20)13-7-5-6-12(8-13)10-19-15(16)18-9-11(2)3/h5-8H,2,4,9-10H2,1,3H3,(H,17,20)(H3,16,18,19)
InChIKeyCXMSOCSMODCDBK-UHFFFAOYSA-N
XLogP1.42
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.42
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

3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111058759
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048537
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071113
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide
CID 111071172
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612
3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071131
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048439
3-(chloromethyl)-N-(2-methylprop-2-enyl)benzamide
CID 114615983
3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110918655
3-(aminomethyl)-N-ethylbenzamide
CID 16777664
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058626
3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide
CID 110916099

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide (CID 111071184) is 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide is C=C(C)CN/C(N)=N/Cc1cccc(C(=O)NCC)c1.
What is the InChIKey of 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The InChIKey is CXMSOCSMODCDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-4-17-14(20)13-7-5-6-12(8-13)10-19-15(16)18-9-11(2)3/h5-8H,2,4,9-10H2,1,3H3,(H,17,20)(H3,16,18,19).
What are the key properties of 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide?
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide has a molecular weight of 274.37 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 111071184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).