(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide

C25H32N2O3 — CID 134142596

IUPAC(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C25H32N2O3/c1-29-23-10-8-22(24(18-23)30-2)9-11-25(28)26-15-12-20-13-16-27(17-14-20)19-21-6-4-3-5-7-21/h3-11,18,20H,12-17,19H2,1-2H3,(H,26,28)/b11-9+
InChIKeyAHWHBOQIIOPNCM-PKNBQFBNSA-N
MW408.54 g/mol
LogP4.14
Rot. Bonds9

About (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 134142596) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
PubChem CID134142596
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C25H32N2O3/c1-29-23-10-8-22(24(18-23)30-2)9-11-25(28)26-15-12-20-13-16-27(17-14-20)19-21-6-4-3-5-7-21/h3-11,18,20H,12-17,19H2,1-2H3,(H,26,28)/b11-9+
InChIKeyAHWHBOQIIOPNCM-PKNBQFBNSA-N
XLogP4.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (CID 134142596) is (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)c(OC)c1.
What is the InChIKey of (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is AHWHBOQIIOPNCM-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-29-23-10-8-22(24(18-23)30-2)9-11-25(28)26-15-12-20-13-16-27(17-14-20)19-21-6-4-3-5-7-21/h3-11,18,20H,12-17,19H2,1-2H3,(H,26,28)/b11-9+.
What are the key properties of (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 408.54 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 134142596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).