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

C24H30N2O3 — CID 127049730

IUPAC(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C24H30N2O3/c1-29-23-17-20(7-9-22(23)27)8-10-24(28)25-14-11-19-12-15-26(16-13-19)18-21-5-3-2-4-6-21/h2-10,17,19,27H,11-16,18H2,1H3,(H,25,28)/b10-8+
InChIKeyMDBSJGXOQHYGEI-CSKARUKUSA-N
MW394.52 g/mol
LogP3.83
Rot. Bonds8

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

(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 127049730) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID127049730
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C24H30N2O3/c1-29-23-17-20(7-9-22(23)27)8-10-24(28)25-14-11-19-12-15-26(16-13-19)18-21-5-3-2-4-6-21/h2-10,17,19,27H,11-16,18H2,1H3,(H,25,28)/b10-8+
InChIKeyMDBSJGXOQHYGEI-CSKARUKUSA-N
XLogP3.83
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
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-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 127049730) is (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1O.
What is the InChIKey of (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is MDBSJGXOQHYGEI-CSKARUKUSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-29-23-17-20(7-9-22(23)27)8-10-24(28)25-14-11-19-12-15-26(16-13-19)18-21-5-3-2-4-6-21/h2-10,17,19,27H,11-16,18H2,1H3,(H,25,28)/b10-8+.
What are the key properties of (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 394.52 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 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-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 127049730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).