(E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one

C14H23N5O — CID 166407447

IUPAC(E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCC(n2ccnn2)CC1
InChIInChI=1S/C14H23N5O/c1-17(2)9-4-6-14(20)18-10-3-5-13(7-11-18)19-12-8-15-16-19/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3/b6-4+
InChIKeyDLJNIAMQUDAIBY-GQCTYLIASA-N
MW277.37 g/mol
LogP0.95
Rot. Bonds4

About (E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one (PubChem CID 166407447) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one
PubChem CID166407447
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name(E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCC(n2ccnn2)CC1
InChIInChI=1S/C14H23N5O/c1-17(2)9-4-6-14(20)18-10-3-5-13(7-11-18)19-12-8-15-16-19/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3/b6-4+
InChIKeyDLJNIAMQUDAIBY-GQCTYLIASA-N
XLogP0.95
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one (CID 166407447) is (E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCCC(n2ccnn2)CC1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one?
The InChIKey is DLJNIAMQUDAIBY-GQCTYLIASA-N. The full InChI is InChI=1S/C14H23N5O/c1-17(2)9-4-6-14(20)18-10-3-5-13(7-11-18)19-12-8-15-16-19/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3/b6-4+.
What are the key properties of (E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one has a molecular weight of 277.37 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one is sourced from PubChem (CID 166407447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).