ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate

C19H28N2O2 — CID 782562

IUPACethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C/C=C/c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C19H28N2O2/c1-4-23-19(22)17-11-14-21(15-12-17)13-5-6-16-7-9-18(10-8-16)20(2)3/h5-10,17H,4,11-15H2,1-3H3/b6-5+
InChIKeyXCAHGFLJDLRKJQ-AATRIKPKSA-N
MW316.45 g/mol
LogP3.04
Rot. Bonds6

About ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate

ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate (PubChem CID 782562) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate
PubChem CID782562
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Nameethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C/C=C/c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C19H28N2O2/c1-4-23-19(22)17-11-14-21(15-12-17)13-5-6-16-7-9-18(10-8-16)20(2)3/h5-10,17H,4,11-15H2,1-3H3/b6-5+
InChIKeyXCAHGFLJDLRKJQ-AATRIKPKSA-N
XLogP3.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(E)-3-morpholin-4-ylprop-1-enyl]aniline
CID 30981297
ethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride
CID 140528482
ethyl 1-[4-[2-[4-(dimethylamino)benzoyl]hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate
CID 4996073
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 102603299
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
[(E)-3-(4-ethoxyphenyl)prop-2-enyl] cyclopropanecarboxylate
CID 21495514
[1-[3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-2-yl]methanol
CID 171138106
ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate
CID 26947501
diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate
CID 160793236
ethyl 1-(2-methyl-3-phenylprop-2-enyl)piperidine-4-carboxylate
CID 757381
N,N-dimethyl-4-[(E)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-1-enyl]aniline
CID 30981978

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate (CID 782562) is ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C/C=C/c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate?
The InChIKey is XCAHGFLJDLRKJQ-AATRIKPKSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-4-23-19(22)17-11-14-21(15-12-17)13-5-6-16-7-9-18(10-8-16)20(2)3/h5-10,17H,4,11-15H2,1-3H3/b6-5+.
What are the key properties of ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate?
ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate has a molecular weight of 316.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate is sourced from PubChem (CID 782562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).