[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate

C26H32N2O4 — CID 162667053

IUPAC[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C26H32N2O4/c1-4-27(2)26(30)32-23-12-10-21(19-24(23)31-3)11-13-25(29)28-16-14-22(15-17-28)18-20-8-6-5-7-9-20/h5-13,19,22H,4,14-18H2,1-3H3/b13-11+
InChIKeyIWQVOBYFNTVEOD-ACCUITESSA-N
MW436.55 g/mol
LogP4.64
Rot. Bonds7

About [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate

[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate (PubChem CID 162667053) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate
PubChem CID162667053
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C26H32N2O4/c1-4-27(2)26(30)32-23-12-10-21(19-24(23)31-3)11-13-25(29)28-16-14-22(15-17-28)18-20-8-6-5-7-9-20/h5-13,19,22H,4,14-18H2,1-3H3/b13-11+
InChIKeyIWQVOBYFNTVEOD-ACCUITESSA-N
XLogP4.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.64
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

[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 162670842
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161
(E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid
CID 164520806
3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932
[4-[3-(4-benzylpiperidin-1-yl)prop-1-enyl]-2-methoxyphenyl] acetate
CID 3462379
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903
(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 46871936
(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 [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate?
The IUPAC name of [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate (CID 162667053) is [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate.
What is the SMILES notation for [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate?
The canonical SMILES for [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate is CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate?
The InChIKey is IWQVOBYFNTVEOD-ACCUITESSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-4-27(2)26(30)32-23-12-10-21(19-24(23)31-3)11-13-25(29)28-16-14-22(15-17-28)18-20-8-6-5-7-9-20/h5-13,19,22H,4,14-18H2,1-3H3/b13-11+.
What are the key properties of [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate?
[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate has a molecular weight of 436.55 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 162667053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).