2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide

C12H19N3O — CID 166712349

IUPAC2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide
SMILESC=C(C)C(/N=C(\C)C(=O)NC)=C(C)\N=C\C
InChIInChI=1S/C12H19N3O/c1-7-14-9(4)11(8(2)3)15-10(5)12(16)13-6/h7H,2H2,1,3-6H3,(H,13,16)/b11-9+,14-7+,15-10+
InChIKeyGFJBQZOLYUSOCD-JMBZQOJMSA-N
MW221.30 g/mol
LogP2.09
Rot. Bonds4

About 2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide

2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide (PubChem CID 166712349) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide.

Molecular Properties

Compound Name2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide
PubChem CID166712349
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide
SMILESC=C(C)C(/N=C(\C)C(=O)NC)=C(C)\N=C\C
InChIInChI=1S/C12H19N3O/c1-7-14-9(4)11(8(2)3)15-10(5)12(16)13-6/h7H,2H2,1,3-6H3,(H,13,16)/b11-9+,14-7+,15-10+
InChIKeyGFJBQZOLYUSOCD-JMBZQOJMSA-N
XLogP2.09
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide?
The IUPAC name of 2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide (CID 166712349) is 2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide.
What is the SMILES notation for 2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide?
The canonical SMILES for 2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide is C=C(C)C(/N=C(\C)C(=O)NC)=C(C)\N=C\C.
What is the InChIKey of 2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide?
The InChIKey is GFJBQZOLYUSOCD-JMBZQOJMSA-N. The full InChI is InChI=1S/C12H19N3O/c1-7-14-9(4)11(8(2)3)15-10(5)12(16)13-6/h7H,2H2,1,3-6H3,(H,13,16)/b11-9+,14-7+,15-10+.
What are the key properties of 2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide?
2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide has a molecular weight of 221.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]imino-N-methylpropanamide is sourced from PubChem (CID 166712349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).