(E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide

C16H22N2O2 — CID 104955250

IUPAC(E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC[C@@H]2CCCN2)cc1
InChIInChI=1S/C16H22N2O2/c1-20-15-7-4-13(5-8-15)6-9-16(19)18-12-10-14-3-2-11-17-14/h4-9,14,17H,2-3,10-12H2,1H3,(H,18,19)/b9-6+/t14-/m0/s1
InChIKeyHJTJIDAIPOCPSN-MRZGDXHCSA-N
MW274.36 g/mol
LogP1.97
Rot. Bonds6

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

(E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide (PubChem CID 104955250) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide
PubChem CID104955250
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC[C@@H]2CCCN2)cc1
InChIInChI=1S/C16H22N2O2/c1-20-15-7-4-13(5-8-15)6-9-16(19)18-12-10-14-3-2-11-17-14/h4-9,14,17H,2-3,10-12H2,1H3,(H,18,19)/b9-6+/t14-/m0/s1
InChIKeyHJTJIDAIPOCPSN-MRZGDXHCSA-N
XLogP1.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide
CID 104972055
(E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide
CID 104971706
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
1-(4-methoxyphenyl)-3-(2-piperidin-2-ylethyl)urea
CID 24703297
(E)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 104971901
3-(4-chlorophenyl)-N-(pyrrolidin-2-ylmethyl)prop-2-enamide
CID 76946339
N-cyclohexyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 8713321
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
(E)-3-(4-methoxyphenyl)-N-[(3S)-piperidin-3-yl]prop-2-enamide
CID 103866686
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(Z)-3-(4-methoxyphenyl)-N-[2-[4-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92903724
3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 1008919

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide (CID 104955250) is (E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCC[C@@H]2CCCN2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide?
The InChIKey is HJTJIDAIPOCPSN-MRZGDXHCSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-15-7-4-13(5-8-15)6-9-16(19)18-12-10-14-3-2-11-17-14/h4-9,14,17H,2-3,10-12H2,1H3,(H,18,19)/b9-6+/t14-/m0/s1.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide has a molecular weight of 274.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 104955250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).