(E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one

C14H21N3O — CID 58432975

IUPAC(E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESCC(C)C1CCCN(C(=O)/C=C/c2cnc[nH]2)C1
InChIInChI=1S/C14H21N3O/c1-11(2)12-4-3-7-17(9-12)14(18)6-5-13-8-15-10-16-13/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,15,16)/b6-5+
InChIKeySUJDRJPYHYZNRL-AATRIKPKSA-N
MW247.34 g/mol
LogP2.32
Rot. Bonds3

About (E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 58432975) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
PubChem CID58432975
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESCC(C)C1CCCN(C(=O)/C=C/c2cnc[nH]2)C1
InChIInChI=1S/C14H21N3O/c1-11(2)12-4-3-7-17(9-12)14(18)6-5-13-8-15-10-16-13/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,15,16)/b6-5+
InChIKeySUJDRJPYHYZNRL-AATRIKPKSA-N
XLogP2.32
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (CID 58432975) is (E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is CC(C)C1CCCN(C(=O)/C=C/c2cnc[nH]2)C1.
What is the InChIKey of (E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is SUJDRJPYHYZNRL-AATRIKPKSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11(2)12-4-3-7-17(9-12)14(18)6-5-13-8-15-10-16-13/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,15,16)/b6-5+.
What are the key properties of (E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 247.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 58432975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).