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

C25H30N2O4 — CID 162670842

IUPAC[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate
SMILESCOc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OC(=O)N(C)C
InChIInChI=1S/C25H30N2O4/c1-26(2)25(29)31-22-11-9-20(18-23(22)30-3)10-12-24(28)27-15-13-21(14-16-27)17-19-7-5-4-6-8-19/h4-12,18,21H,13-17H2,1-3H3/b12-10+
InChIKeyDGIUFKOTVNGVKP-ZRDIBKRKSA-N
MW422.53 g/mol
LogP4.25
Rot. Bonds6

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

[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate (PubChem CID 162670842) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate
PubChem CID162670842
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate
SMILESCOc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OC(=O)N(C)C
InChIInChI=1S/C25H30N2O4/c1-26(2)25(29)31-22-11-9-20(18-23(22)30-3)10-12-24(28)27-15-13-21(14-16-27)17-19-7-5-4-6-8-19/h4-12,18,21H,13-17H2,1-3H3/b12-10+
InChIKeyDGIUFKOTVNGVKP-ZRDIBKRKSA-N
XLogP4.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.25
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

[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate
CID 162667053
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161
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
(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
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903
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
4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 25326457

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate (CID 162670842) is [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate is COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OC(=O)N(C)C.
What is the InChIKey of [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate?
The InChIKey is DGIUFKOTVNGVKP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-26(2)25(29)31-22-11-9-20(18-23(22)30-3)10-12-24(28)27-15-13-21(14-16-27)17-19-7-5-4-6-8-19/h4-12,18,21H,13-17H2,1-3H3/b12-10+.
What are the key properties of [4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate?
[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate has a molecular weight of 422.53 g/mol, XLogP of 4.25, 6 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,N-dimethylcarbamate is sourced from PubChem (CID 162670842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).