(E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one

C20H30N2O2 — CID 70631711

IUPAC(E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one
SMILESCCO/C=C/C(=O)N1[C@H](C)CN(CCCc2ccccc2)C[C@@H]1C
InChIInChI=1S/C20H30N2O2/c1-4-24-14-12-20(23)22-17(2)15-21(16-18(22)3)13-8-11-19-9-6-5-7-10-19/h5-7,9-10,12,14,17-18H,4,8,11,13,15-16H2,1-3H3/b14-12+/t17-,18+
InChIKeyFPGDORLXNHSOOF-WFYJGQQCSA-N
MW330.47 g/mol
LogP3.09
Rot. Bonds7

About (E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one

(E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one (PubChem CID 70631711) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one
PubChem CID70631711
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one
SMILESCCO/C=C/C(=O)N1[C@H](C)CN(CCCc2ccccc2)C[C@@H]1C
InChIInChI=1S/C20H30N2O2/c1-4-24-14-12-20(23)22-17(2)15-21(16-18(22)3)13-8-11-19-9-6-5-7-10-19/h5-7,9-10,12,14,17-18H,4,8,11,13,15-16H2,1-3H3/b14-12+/t17-,18+
InChIKeyFPGDORLXNHSOOF-WFYJGQQCSA-N
XLogP3.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one with MolForge

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Related Compounds

ethyl 1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139211005
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
(3R,4R)-4-(dimethylamino)-1-(3-phenylpropyl)pyrrolidin-3-ol
CID 133113656
N-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride
CID 68629059
ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate
CID 11989461
9-methyl-7-(3-phenylpropyl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-ol
CID 57036225
(3R,5S)-1-(3-phenylpropyl)piperidine-3,5-diamine
CID 118550630
4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide
CID 173143227
methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate
CID 56687128
1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133134564

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one?
The IUPAC name of (E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one (CID 70631711) is (E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one is CCO/C=C/C(=O)N1[C@H](C)CN(CCCc2ccccc2)C[C@@H]1C.
What is the InChIKey of (E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one?
The InChIKey is FPGDORLXNHSOOF-WFYJGQQCSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-4-24-14-12-20(23)22-17(2)15-21(16-18(22)3)13-8-11-19-9-6-5-7-10-19/h5-7,9-10,12,14,17-18H,4,8,11,13,15-16H2,1-3H3/b14-12+/t17-,18+.
What are the key properties of (E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one?
(E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one has a molecular weight of 330.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one is sourced from PubChem (CID 70631711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).