(4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate

C21H23NO2 — CID 167314795

IUPAC(4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C21H23NO2/c1-17-7-5-6-8-18(17)11-12-20(23)24-21(13-15-22-16-14-21)19-9-3-2-4-10-19/h2-12,22H,13-16H2,1H3/b12-11+
InChIKeyOQFHECYHJLJYPO-VAWYXSNFSA-N
MW321.42 g/mol
LogP3.83
Rot. Bonds4

About (4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate

(4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 167314795) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID167314795
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C21H23NO2/c1-17-7-5-6-8-18(17)11-12-20(23)24-21(13-15-22-16-14-21)19-9-3-2-4-10-19/h2-12,22H,13-16H2,1H3/b12-11+
InChIKeyOQFHECYHJLJYPO-VAWYXSNFSA-N
XLogP3.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.83
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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Related Compounds

(4-phenylpiperidin-4-yl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 167314637
(4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate
CID 167316068
(4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate
CID 167314933
(4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate
CID 170252392
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143
(4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate
CID 167315352
(4-phenylpiperidin-4-yl) 2-chloropropanoate
CID 167314944
(4-phenylpiperidin-4-yl) 2-chloroacetate
CID 167316132
4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
CID 167316030
(4-phenylpiperidin-4-yl) 4-bromobutanoate
CID 167315705
(4-phenylpiperidin-4-yl) 2-phenoxypropanoate
CID 167315051
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of (4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate (CID 167314795) is (4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate is Cc1ccccc1/C=C/C(=O)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is OQFHECYHJLJYPO-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H23NO2/c1-17-7-5-6-8-18(17)11-12-20(23)24-21(13-15-22-16-14-21)19-9-3-2-4-10-19/h2-12,22H,13-16H2,1H3/b12-11+.
What are the key properties of (4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate?
(4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 321.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 167314795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).