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

C24H30N2O2 — CID 127048404

IUPAC(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H30N2O2/c1-28-23-9-5-8-21(18-23)10-11-24(27)25-15-12-20-13-16-26(17-14-20)19-22-6-3-2-4-7-22/h2-11,18,20H,12-17,19H2,1H3,(H,25,27)/b11-10+
InChIKeyXIIIMLKJDCQWEW-ZHACJKMWSA-N
MW378.52 g/mol
LogP4.13
Rot. Bonds8

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

(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 127048404) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID127048404
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H30N2O2/c1-28-23-9-5-8-21(18-23)10-11-24(27)25-15-12-20-13-16-26(17-14-20)19-22-6-3-2-4-7-22/h2-11,18,20H,12-17,19H2,1H3,(H,25,27)/b11-10+
InChIKeyXIIIMLKJDCQWEW-ZHACJKMWSA-N
XLogP4.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide (CID 127048404) is (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is XIIIMLKJDCQWEW-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-28-23-9-5-8-21(18-23)10-11-24(27)25-15-12-20-13-16-26(17-14-20)19-22-6-3-2-4-7-22/h2-11,18,20H,12-17,19H2,1H3,(H,25,27)/b11-10+.
What are the key properties of (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 378.52 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 127048404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).