2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride

C17H25Cl2N3O2 — CID 154911371

IUPAC2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCCOc1ccccc1N1CCN(C(=O)C2C=CCN2)CC1.Cl.Cl
InChIInChI=1S/C17H23N3O2.2ClH/c1-2-22-16-8-4-3-7-15(16)19-10-12-20(13-11-19)17(21)14-6-5-9-18-14;;/h3-8,14,18H,2,9-13H2,1H3;2*1H
InChIKeyLSJZZDHJLJPOIA-UHFFFAOYSA-N
MW374.31 g/mol
LogP2.11
Rot. Bonds4

About 2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride

2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 154911371) has the molecular formula C17H25Cl2N3O2 and a molecular weight of 374.31 g/mol. Its IUPAC name is 2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID154911371
Molecular FormulaC17H25Cl2N3O2
Molecular Weight374.31 g/mol
Exact Mass373.13
IUPAC Name2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCCOc1ccccc1N1CCN(C(=O)C2C=CCN2)CC1.Cl.Cl
InChIInChI=1S/C17H23N3O2.2ClH/c1-2-22-16-8-4-3-7-15(16)19-10-12-20(13-11-19)17(21)14-6-5-9-18-14;;/h3-8,14,18H,2,9-13H2,1H3;2*1H
InChIKeyLSJZZDHJLJPOIA-UHFFFAOYSA-N
XLogP2.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-ethoxyphenyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119827324
[(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 125443903
(1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98462193
[4-(2-ethoxyphenyl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119827264
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 75460850
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
(4R)-4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 9415361
[5-(2-chlorophenyl)pyrazolidin-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 74623758
[5-(4-bromophenyl)pyrazolidin-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 75605805
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one
CID 112826883
[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9415493
[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 155493423

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of 2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride (CID 154911371) is 2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for 2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for 2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride is CCOc1ccccc1N1CCN(C(=O)C2C=CCN2)CC1.Cl.Cl.
What is the InChIKey of 2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is LSJZZDHJLJPOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.2ClH/c1-2-22-16-8-4-3-7-15(16)19-10-12-20(13-11-19)17(21)14-6-5-9-18-14;;/h3-8,14,18H,2,9-13H2,1H3;2*1H.
What are the key properties of 2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 374.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 154911371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).