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

C14H25N3O — CID 155129821

IUPAC3-[ethyl-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl]amino]-N,2-dimethylpropanamide
SMILESC=C/C=C(CC)/N=C/N(CC)CC(C)C(=O)NC
InChIInChI=1S/C14H25N3O/c1-6-9-13(7-2)16-11-17(8-3)10-12(4)14(18)15-5/h6,9,11-12H,1,7-8,10H2,2-5H3,(H,15,18)/b13-9+,16-11+
InChIKeyNAVQDBYTJUIWSJ-XBLSULRXSA-N
MW251.37 g/mol
LogP2.20
Rot. Bonds8

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

3-[ethyl-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl]amino]-N,2-dimethylpropanamide (PubChem CID 155129821) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-[ethyl-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl]amino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[ethyl-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl]amino]-N,2-dimethylpropanamide
PubChem CID155129821
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name3-[ethyl-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl]amino]-N,2-dimethylpropanamide
SMILESC=C/C=C(CC)/N=C/N(CC)CC(C)C(=O)NC
InChIInChI=1S/C14H25N3O/c1-6-9-13(7-2)16-11-17(8-3)10-12(4)14(18)15-5/h6,9,11-12H,1,7-8,10H2,2-5H3,(H,15,18)/b13-9+,16-11+
InChIKeyNAVQDBYTJUIWSJ-XBLSULRXSA-N
XLogP2.20
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
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-[ethyl-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl]amino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[ethyl-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl]amino]-N,2-dimethylpropanamide (CID 155129821) is 3-[ethyl-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl]amino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[ethyl-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl]amino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[ethyl-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl]amino]-N,2-dimethylpropanamide is C=C/C=C(CC)/N=C/N(CC)CC(C)C(=O)NC.
What is the InChIKey of 3-[ethyl-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl]amino]-N,2-dimethylpropanamide?
The InChIKey is NAVQDBYTJUIWSJ-XBLSULRXSA-N. The full InChI is InChI=1S/C14H25N3O/c1-6-9-13(7-2)16-11-17(8-3)10-12(4)14(18)15-5/h6,9,11-12H,1,7-8,10H2,2-5H3,(H,15,18)/b13-9+,16-11+.
What are the key properties of 3-[ethyl-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl]amino]-N,2-dimethylpropanamide?
3-[ethyl-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl]amino]-N,2-dimethylpropanamide has a molecular weight of 251.37 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl]amino]-N,2-dimethylpropanamide is sourced from PubChem (CID 155129821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).