(E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one

C25H30N2O4 — CID 46569965

IUPAC(E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C(C)C)cc3)CC2)cc(OC)c1
InChIInChI=1S/C25H30N2O4/c1-18(2)20-6-8-21(9-7-20)25(29)27-13-11-26(12-14-27)24(28)10-5-19-15-22(30-3)17-23(16-19)31-4/h5-10,15-18H,11-14H2,1-4H3/b10-5+
InChIKeyJJGVKJBAKHNPNK-BJMVGYQFSA-N
MW422.53 g/mol
LogP3.83
Rot. Bonds6

About (E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 46569965) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID46569965
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C(C)C)cc3)CC2)cc(OC)c1
InChIInChI=1S/C25H30N2O4/c1-18(2)20-6-8-21(9-7-20)25(29)27-13-11-26(12-14-27)24(28)10-5-19-15-22(30-3)17-23(16-19)31-4/h5-10,15-18H,11-14H2,1-4H3/b10-5+
InChIKeyJJGVKJBAKHNPNK-BJMVGYQFSA-N
XLogP3.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.83
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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Related Compounds

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CID 86014183
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CID 33173404
(E)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 9371769
(E)-1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 33017857
(E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8967264
3-(2,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 38031826
1-(4-cyclohexylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 69022770
(E)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 162351662
[4-(3-methylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110365418
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574956
1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108568972
1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 54428673

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 46569965) is (E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C(C)C)cc3)CC2)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JJGVKJBAKHNPNK-BJMVGYQFSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-18(2)20-6-8-21(9-7-20)25(29)27-13-11-26(12-14-27)24(28)10-5-19-15-22(30-3)17-23(16-19)31-4/h5-10,15-18H,11-14H2,1-4H3/b10-5+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 422.53 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46569965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).