(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

C27H33N3O3 — CID 35071943

IUPAC(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C27H33N3O3/c1-2-33-25-11-7-6-10-24(25)28-18-20-30(21-19-28)27(32)23-14-16-29(17-15-23)26(31)13-12-22-8-4-3-5-9-22/h3-13,23H,2,14-21H2,1H3/b13-12+
InChIKeyMSCZANMPOXQCJZ-OUKQBFOZSA-N
MW447.58 g/mol
LogP3.69
Rot. Bonds6

About (E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 35071943) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID35071943
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C27H33N3O3/c1-2-33-25-11-7-6-10-24(25)28-18-20-30(21-19-28)27(32)23-14-16-29(17-15-23)26(31)13-12-22-8-4-3-5-9-22/h3-13,23H,2,14-21H2,1H3/b13-12+
InChIKeyMSCZANMPOXQCJZ-OUKQBFOZSA-N
XLogP3.69
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.69
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

1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 5105018
(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6007464
1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 84940723
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8966449
(E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9415392
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903657
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903659
[4-(2-ethoxyphenyl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119827264
(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one
CID 8966496
(E)-1-[4-(4-cyclopentylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 134020859
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methanone
CID 51362820

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 35071943) is (E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is CCOc1ccccc1N1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1.
What is the InChIKey of (E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is MSCZANMPOXQCJZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-2-33-25-11-7-6-10-24(25)28-18-20-30(21-19-28)27(32)23-14-16-29(17-15-23)26(31)13-12-22-8-4-3-5-9-22/h3-13,23H,2,14-21H2,1H3/b13-12+.
What are the key properties of (E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 447.58 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 35071943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).