ethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine

C24H53N5O — CID 145416147

IUPACethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine
SMILESC=C(C)n1cc(CN)nn1.C=C/C(=C\C)C(=O)NCC.CC.CC.CC.CC.CC
InChIInChI=1S/C8H13NO.C6H10N4.5C2H6/c1-4-7(5-2)8(10)9-6-3;1-5(2)10-4-6(3-7)8-9-10;5*1-2/h4-5H,1,6H2,2-3H3,(H,9,10);4H,1,3,7H2,2H3;5*1-2H3/b7-5+;;;;;;
InChIKeySNIWHWUOMLUWHJ-OXHJFYPWSA-N
MW427.72 g/mol
LogP6.61
Rot. Bonds5

About ethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine

ethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine (PubChem CID 145416147) has the molecular formula C24H53N5O and a molecular weight of 427.72 g/mol. Its IUPAC name is ethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine.

Molecular Properties

Compound Nameethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine
PubChem CID145416147
Molecular FormulaC24H53N5O
Molecular Weight427.72 g/mol
Exact Mass427.43
IUPAC Nameethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine
SMILESC=C(C)n1cc(CN)nn1.C=C/C(=C\C)C(=O)NCC.CC.CC.CC.CC.CC
InChIInChI=1S/C8H13NO.C6H10N4.5C2H6/c1-4-7(5-2)8(10)9-6-3;1-5(2)10-4-6(3-7)8-9-10;5*1-2/h4-5H,1,6H2,2-3H3,(H,9,10);4H,1,3,7H2,2H3;5*1-2H3/b7-5+;;;;;;
InChIKeySNIWHWUOMLUWHJ-OXHJFYPWSA-N
XLogP6.61
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.72
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine?
The IUPAC name of ethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine (CID 145416147) is ethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine.
What is the SMILES notation for ethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine?
The canonical SMILES for ethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine is C=C(C)n1cc(CN)nn1.C=C/C(=C\C)C(=O)NCC.CC.CC.CC.CC.CC.
What is the InChIKey of ethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine?
The InChIKey is SNIWHWUOMLUWHJ-OXHJFYPWSA-N. The full InChI is InChI=1S/C8H13NO.C6H10N4.5C2H6/c1-4-7(5-2)8(10)9-6-3;1-5(2)10-4-6(3-7)8-9-10;5*1-2/h4-5H,1,6H2,2-3H3,(H,9,10);4H,1,3,7H2,2H3;5*1-2H3/b7-5+;;;;;;.
What are the key properties of ethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine?
ethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine has a molecular weight of 427.72 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-ethenyl-N-ethylbut-2-enamide;(1-prop-1-en-2-yltriazol-4-yl)methanamine is sourced from PubChem (CID 145416147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).