(E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one

C30H30N2O3 — CID 90383481

IUPAC(E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)c2ccc(N3CCN(Cc4ccc(OC)cc4)CC3)cc2)cc1
InChIInChI=1S/C30H30N2O3/c1-3-22-35-29-15-4-24(5-16-29)8-17-30(33)26-9-11-27(12-10-26)32-20-18-31(19-21-32)23-25-6-13-28(34-2)14-7-25/h1,4-17H,18-23H2,2H3/b17-8+
InChIKeyNAFUHUCTSYDUOX-CAOOACKPSA-N
MW466.58 g/mol
LogP4.93
Rot. Bonds9

About (E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one

(E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one (PubChem CID 90383481) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is (E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one
PubChem CID90383481
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name(E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)c2ccc(N3CCN(Cc4ccc(OC)cc4)CC3)cc2)cc1
InChIInChI=1S/C30H30N2O3/c1-3-22-35-29-15-4-24(5-16-29)8-17-30(33)26-9-11-27(12-10-26)32-20-18-31(19-21-32)23-25-6-13-28(34-2)14-7-25/h1,4-17H,18-23H2,2H3/b17-8+
InChIKeyNAFUHUCTSYDUOX-CAOOACKPSA-N
XLogP4.93
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 123195161
(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one
CID 5466905
(E)-1-(6-methoxynaphthalen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 7947303
methyl 4-[[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 3978163
N-(1-benzylpiperidin-4-yl)-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetamide
CID 175194789
2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 34932262
2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride
CID 139735158
(E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17116358
(E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 67049516
(E)-3-[3-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 25207656
1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 68643663
(E)-3-[4-[(E)-3-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756557

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one (CID 90383481) is (E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one is C#CCOc1ccc(/C=C/C(=O)c2ccc(N3CCN(Cc4ccc(OC)cc4)CC3)cc2)cc1.
What is the InChIKey of (E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The InChIKey is NAFUHUCTSYDUOX-CAOOACKPSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-3-22-35-29-15-4-24(5-16-29)8-17-30(33)26-9-11-27(12-10-26)32-20-18-31(19-21-32)23-25-6-13-28(34-2)14-7-25/h1,4-17H,18-23H2,2H3/b17-8+.
What are the key properties of (E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one has a molecular weight of 466.58 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90383481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).