(E)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C23H27N3O3 — CID 86579981

IUPAC(E)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)cc1
InChIInChI=1S/C23H27N3O3/c1-24(2)20-9-7-19(8-10-20)23(28)26-16-14-25(15-17-26)22(27)13-6-18-4-11-21(29-3)12-5-18/h4-13H,14-17H2,1-3H3/b13-6+
InChIKeyYMKFNTFRSBDTKS-AWNIVKPZSA-N
MW393.49 g/mol
LogP2.76
Rot. Bonds5

About (E)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 86579981) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (E)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID86579981
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(E)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)cc1
InChIInChI=1S/C23H27N3O3/c1-24(2)20-9-7-19(8-10-20)23(28)26-16-14-25(15-17-26)22(27)13-6-18-4-11-21(29-3)12-5-18/h4-13H,14-17H2,1-3H3/b13-6+
InChIKeyYMKFNTFRSBDTKS-AWNIVKPZSA-N
XLogP2.76
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 86579981) is (E)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)cc1.
What is the InChIKey of (E)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is YMKFNTFRSBDTKS-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-24(2)20-9-7-19(8-10-20)23(28)26-16-14-25(15-17-26)22(27)13-6-18-4-11-21(29-3)12-5-18/h4-13H,14-17H2,1-3H3/b13-6+.
What are the key properties of (E)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 393.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 86579981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).