(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

C30H34N2O3 — CID 19325622

IUPAC(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3C)CC2)cc1COc1cccc(C)c1
InChIInChI=1S/C30H34N2O3/c1-23-7-6-10-28(19-23)35-22-27-20-25(11-13-29(27)34-3)12-14-30(33)32-17-15-31(16-18-32)21-26-9-5-4-8-24(26)2/h4-14,19-20H,15-18,21-22H2,1-3H3/b14-12+
InChIKeyPCBJUSFRUWDJSD-WYMLVPIESA-N
MW470.61 g/mol
LogP5.25
Rot. Bonds8

About (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 19325622) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID19325622
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3C)CC2)cc1COc1cccc(C)c1
InChIInChI=1S/C30H34N2O3/c1-23-7-6-10-28(19-23)35-22-27-20-25(11-13-29(27)34-3)12-14-30(33)32-17-15-31(16-18-32)21-26-9-5-4-8-24(26)2/h4-14,19-20H,15-18,21-22H2,1-3H3/b14-12+
InChIKeyPCBJUSFRUWDJSD-WYMLVPIESA-N
XLogP5.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.25
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

(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19325620
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19325246
(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 19572626
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19297076
(E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19295263
(E)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19291140
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19323565
2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 34741116
(E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19295262
(E)-3-(4-methylphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8642391
(E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8623792
(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19346342

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 19325622) is (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3C)CC2)cc1COc1cccc(C)c1.
What is the InChIKey of (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PCBJUSFRUWDJSD-WYMLVPIESA-N. The full InChI is InChI=1S/C30H34N2O3/c1-23-7-6-10-28(19-23)35-22-27-20-25(11-13-29(27)34-3)12-14-30(33)32-17-15-31(16-18-32)21-26-9-5-4-8-24(26)2/h4-14,19-20H,15-18,21-22H2,1-3H3/b14-12+.
What are the key properties of (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 470.61 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 19325622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).