(E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen

C13H29N3O — CID 172596065

IUPAC(E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen
SMILESCCCCNC/C(C)=C/C(=N\C)C(=O)NCC.[H][H].[H][H]
InChIInChI=1S/C13H25N3O.2H2/c1-5-7-8-15-10-11(3)9-12(14-4)13(17)16-6-2;;/h9,15H,5-8,10H2,1-4H3,(H,16,17);2*1H/b11-9+,14-12+;;
InChIKeyKMIUXYXJVGBIGP-OBJPYEKXSA-N
MW243.40 g/mol
LogP2.02
Rot. Bonds8

About (E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen

(E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen (PubChem CID 172596065) has the molecular formula C13H29N3O and a molecular weight of 243.40 g/mol. Its IUPAC name is (E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen.

Molecular Properties

Compound Name(E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen
PubChem CID172596065
Molecular FormulaC13H29N3O
Molecular Weight243.40 g/mol
Exact Mass243.23
IUPAC Name(E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen
SMILESCCCCNC/C(C)=C/C(=N\C)C(=O)NCC.[H][H].[H][H]
InChIInChI=1S/C13H25N3O.2H2/c1-5-7-8-15-10-11(3)9-12(14-4)13(17)16-6-2;;/h9,15H,5-8,10H2,1-4H3,(H,16,17);2*1H/b11-9+,14-12+;;
InChIKeyKMIUXYXJVGBIGP-OBJPYEKXSA-N
XLogP2.02
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen?
The IUPAC name of (E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen (CID 172596065) is (E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen.
What is the SMILES notation for (E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen?
The canonical SMILES for (E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen is CCCCNC/C(C)=C/C(=N\C)C(=O)NCC.[H][H].[H][H].
What is the InChIKey of (E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen?
The InChIKey is KMIUXYXJVGBIGP-OBJPYEKXSA-N. The full InChI is InChI=1S/C13H25N3O.2H2/c1-5-7-8-15-10-11(3)9-12(14-4)13(17)16-6-2;;/h9,15H,5-8,10H2,1-4H3,(H,16,17);2*1H/b11-9+,14-12+;;.
What are the key properties of (E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen?
(E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen has a molecular weight of 243.40 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(butylamino)-N-ethyl-4-methyl-2-methyliminopent-3-enamide;molecular hydrogen is sourced from PubChem (CID 172596065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).