(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one

C21H24N2O2 — CID 2598370

IUPAC(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H24N2O2/c1-25-20-9-5-8-18(16-20)10-11-21(24)23-14-12-22(13-15-23)17-19-6-3-2-4-7-19/h2-11,16H,12-15,17H2,1H3/b11-10+
InChIKeyNPVRGQKNUDMQON-ZHACJKMWSA-N
MW336.44 g/mol
LogP3.05
Rot. Bonds5

About (E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one

(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 2598370) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID2598370
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H24N2O2/c1-25-20-9-5-8-18(16-20)10-11-21(24)23-14-12-22(13-15-23)17-19-6-3-2-4-7-19/h2-11,16H,12-15,17H2,1H3/b11-10+
InChIKeyNPVRGQKNUDMQON-ZHACJKMWSA-N
XLogP3.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-3-(3-fluorophenyl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8928608
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one
CID 67741897
(E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226660
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 141229851
(E)-1-(4-benzylpiperazin-1-yl)-3-(5-methoxy-1-benzofuran-2-yl)prop-2-en-1-one
CID 10339491
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
(E)-1-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 134056711
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 26535461

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one (CID 2598370) is (E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of (E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is NPVRGQKNUDMQON-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-25-20-9-5-8-18(16-20)10-11-21(24)23-14-12-22(13-15-23)17-19-6-3-2-4-7-19/h2-11,16H,12-15,17H2,1H3/b11-10+.
What are the key properties of (E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 336.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2598370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).