2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone

C18H25Cl2N3O — CID 10872328

IUPAC2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone
SMILESC[C@@H]([C@@H]1CNCCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C18H25Cl2N3O/c1-13(22-7-2-3-8-22)17-12-21-6-9-23(17)18(24)11-14-4-5-15(19)16(20)10-14/h4-5,10,13,17,21H,2-3,6-9,11-12H2,1H3/t13-,17-/m0/s1
InChIKeyJTJJAUPGRCJPMQ-GUYCJALGSA-N
MW370.32 g/mol
LogP2.82
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone

2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone (PubChem CID 10872328) has the molecular formula C18H25Cl2N3O and a molecular weight of 370.32 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone
PubChem CID10872328
Molecular FormulaC18H25Cl2N3O
Molecular Weight370.32 g/mol
Exact Mass369.14
IUPAC Name2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone
SMILESC[C@@H]([C@@H]1CNCCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C18H25Cl2N3O/c1-13(22-7-2-3-8-22)17-12-21-6-9-23(17)18(24)11-14-4-5-15(19)16(20)10-14/h4-5,10,13,17,21H,2-3,6-9,11-12H2,1H3/t13-,17-/m0/s1
InChIKeyJTJJAUPGRCJPMQ-GUYCJALGSA-N
XLogP2.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

tert-butyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate
CID 10719152
tert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate
CID 10719153
1-pyrrolidin-1-ylethyl 2-(3,4-dichlorophenyl)acetate
CID 67128440
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
CID 119468471
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
2-(3,4-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636502
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
2-(3,4-dichlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 66212663
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone (CID 10872328) is 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone is C[C@@H]([C@@H]1CNCCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone?
The InChIKey is JTJJAUPGRCJPMQ-GUYCJALGSA-N. The full InChI is InChI=1S/C18H25Cl2N3O/c1-13(22-7-2-3-8-22)17-12-21-6-9-23(17)18(24)11-14-4-5-15(19)16(20)10-14/h4-5,10,13,17,21H,2-3,6-9,11-12H2,1H3/t13-,17-/m0/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone has a molecular weight of 370.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[(2S)-2-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 10872328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).