[(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride

C19H29Cl2N3O — CID 154900837

IUPAC[(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride
SMILESC[C@]1(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CCCN1.Cl.Cl
InChIInChI=1S/C19H27N3O.2ClH/c1-19(10-6-11-20-19)18(23)22-15-13-21(14-16-22)12-5-9-17-7-3-2-4-8-17;;/h2-5,7-9,20H,6,10-16H2,1H3;2*1H/b9-5+;;/t19-;;/m1../s1
InChIKeyYIWYZAJFIYCUHJ-AUUKNTSKSA-N
MW386.37 g/mol
LogP2.83
Rot. Bonds4

About [(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride

[(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 154900837) has the molecular formula C19H29Cl2N3O and a molecular weight of 386.37 g/mol. Its IUPAC name is [(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID154900837
Molecular FormulaC19H29Cl2N3O
Molecular Weight386.37 g/mol
Exact Mass385.17
IUPAC Name[(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride
SMILESC[C@]1(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CCCN1.Cl.Cl
InChIInChI=1S/C19H27N3O.2ClH/c1-19(10-6-11-20-19)18(23)22-15-13-21(14-16-22)12-5-9-17-7-3-2-4-8-17;;/h2-5,7-9,20H,6,10-16H2,1H3;2*1H/b9-5+;;/t19-;;/m1../s1
InChIKeyYIWYZAJFIYCUHJ-AUUKNTSKSA-N
XLogP2.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methylpyrrolidin-2-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 156608349
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
(3-hydroxyoxetan-3-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 166264446
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
1-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-propylcyclopropane-1-carboxamide
CID 108970257
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
N-[[(2R)-2-methyloxolan-2-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 124608788
5-cyclopropyl-5-methyl-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]imidazolidine-2,4-dione
CID 78790835

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride (CID 154900837) is [(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride is C[C@]1(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CCCN1.Cl.Cl.
What is the InChIKey of [(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is YIWYZAJFIYCUHJ-AUUKNTSKSA-N. The full InChI is InChI=1S/C19H27N3O.2ClH/c1-19(10-6-11-20-19)18(23)22-15-13-21(14-16-22)12-5-9-17-7-3-2-4-8-17;;/h2-5,7-9,20H,6,10-16H2,1H3;2*1H/b9-5+;;/t19-;;/m1../s1.
What are the key properties of [(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride?
[(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 386.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 154900837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).