(E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C30H33NO3 — CID 46871936

IUPAC(E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(CN3CCC(Cc4ccccc4)CC3)c2)cc1OC
InChIInChI=1S/C30H33NO3/c1-33-29-14-12-24(21-30(29)34-2)11-13-28(32)27-10-6-9-26(20-27)22-31-17-15-25(16-18-31)19-23-7-4-3-5-8-23/h3-14,20-21,25H,15-19,22H2,1-2H3/b13-11+
InChIKeyMVNYJPNYPRDYAR-ACCUITESSA-N
MW455.60 g/mol
LogP6.05
Rot. Bonds9

About (E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 46871936) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is (E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID46871936
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Name(E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(CN3CCC(Cc4ccccc4)CC3)c2)cc1OC
InChIInChI=1S/C30H33NO3/c1-33-29-14-12-24(21-30(29)34-2)11-13-28(32)27-10-6-9-26(20-27)22-31-17-15-25(16-18-31)19-23-7-4-3-5-8-23/h3-14,20-21,25H,15-19,22H2,1-2H3/b13-11+
InChIKeyMVNYJPNYPRDYAR-ACCUITESSA-N
XLogP6.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.05
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-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 15125273
[4-[3-(4-benzylpiperidin-1-yl)prop-1-enyl]-2-methoxyphenyl] acetate
CID 3462379
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 162670842
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 94717552
5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline
CID 39448734
[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate
CID 162667053
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide
CID 71961591
(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206
3-[(4-benzylpiperidin-1-yl)methyl]-N-cyclopropylbenzamide
CID 42850889

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 46871936) is (E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(CN3CCC(Cc4ccccc4)CC3)c2)cc1OC.
What is the InChIKey of (E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MVNYJPNYPRDYAR-ACCUITESSA-N. The full InChI is InChI=1S/C30H33NO3/c1-33-29-14-12-24(21-30(29)34-2)11-13-28(32)27-10-6-9-26(20-27)22-31-17-15-25(16-18-31)19-23-7-4-3-5-8-23/h3-14,20-21,25H,15-19,22H2,1-2H3/b13-11+.
What are the key properties of (E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 455.60 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 46871936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).