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

C28H31N3O3 — CID 19572626

IUPAC(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(Cc3cccnc3)CC2)cc1COc1cccc(C)c1
InChIInChI=1S/C28H31N3O3/c1-22-5-3-7-26(17-22)34-21-25-18-23(8-10-27(25)33-2)9-11-28(32)31-15-13-30(14-16-31)20-24-6-4-12-29-19-24/h3-12,17-19H,13-16,20-21H2,1-2H3/b11-9+
InChIKeyDGYFVLBCKVVDFP-PKNBQFBNSA-N
MW457.57 g/mol
LogP4.34
Rot. Bonds8

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

(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 19572626) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID19572626
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(Cc3cccnc3)CC2)cc1COc1cccc(C)c1
InChIInChI=1S/C28H31N3O3/c1-22-5-3-7-26(17-22)34-21-25-18-23(8-10-27(25)33-2)9-11-28(32)31-15-13-30(14-16-31)20-24-6-4-12-29-19-24/h3-12,17-19H,13-16,20-21H2,1-2H3/b11-9+
InChIKeyDGYFVLBCKVVDFP-PKNBQFBNSA-N
XLogP4.34
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19325622
(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-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19297076
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19323565
(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)-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-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19295263
(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-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(3-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 77267646
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 19572626) is (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(Cc3cccnc3)CC2)cc1COc1cccc(C)c1.
What is the InChIKey of (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DGYFVLBCKVVDFP-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-22-5-3-7-26(17-22)34-21-25-18-23(8-10-27(25)33-2)9-11-28(32)31-15-13-30(14-16-31)20-24-6-4-12-29-19-24/h3-12,17-19H,13-16,20-21H2,1-2H3/b11-9+.
What are the key properties of (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 457.57 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 19572626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).