3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide

C12H21N3O — CID 155129800

IUPAC3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide
SMILESC=C/C=C(\CC)N/C=N/CC(C)C(=O)NC
InChIInChI=1S/C12H21N3O/c1-5-7-11(6-2)15-9-14-8-10(3)12(16)13-4/h5,7,9-10H,1,6,8H2,2-4H3,(H,13,16)(H,14,15)/b11-7+
InChIKeyWPGLNJJNNKCQGE-YRNVUSSQSA-N
MW223.32 g/mol
LogP1.47
Rot. Bonds7

About 3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide

3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide (PubChem CID 155129800) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide
PubChem CID155129800
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide
SMILESC=C/C=C(\CC)N/C=N/CC(C)C(=O)NC
InChIInChI=1S/C12H21N3O/c1-5-7-11(6-2)15-9-14-8-10(3)12(16)13-4/h5,7,9-10H,1,6,8H2,2-4H3,(H,13,16)(H,14,15)/b11-7+
InChIKeyWPGLNJJNNKCQGE-YRNVUSSQSA-N
XLogP1.47
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide (CID 155129800) is 3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide is C=C/C=C(\CC)N/C=N/CC(C)C(=O)NC.
What is the InChIKey of 3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide?
The InChIKey is WPGLNJJNNKCQGE-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H21N3O/c1-5-7-11(6-2)15-9-14-8-10(3)12(16)13-4/h5,7,9-10H,1,6,8H2,2-4H3,(H,13,16)(H,14,15)/b11-7+.
What are the key properties of 3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide?
3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide has a molecular weight of 223.32 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 155129800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).