[(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one

C21H33N3O2 — CID 143211663

IUPAC[(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one
SMILESCC(C)=O.CC(C)N1CCN(C(=O)[C@H]2CCN(c3ccccc3)C2)CC1
InChIInChI=1S/C18H27N3O.C3H6O/c1-15(2)19-10-12-20(13-11-19)18(22)16-8-9-21(14-16)17-6-4-3-5-7-17;1-3(2)4/h3-7,15-16H,8-14H2,1-2H3;1-2H3/t16-;/m0./s1
InChIKeyXPHORDMHHCRYLP-NTISSMGPSA-N
MW359.51 g/mol
LogP2.66
Rot. Bonds3

About [(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one

[(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one (PubChem CID 143211663) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is [(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one.

Molecular Properties

Compound Name[(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one
PubChem CID143211663
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name[(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one
SMILESCC(C)=O.CC(C)N1CCN(C(=O)[C@H]2CCN(c3ccccc3)C2)CC1
InChIInChI=1S/C18H27N3O.C3H6O/c1-15(2)19-10-12-20(13-11-19)18(22)16-8-9-21(14-16)17-6-4-3-5-7-17;1-3(2)4/h3-7,15-16H,8-14H2,1-2H3;1-2H3/t16-;/m0./s1
InChIKeyXPHORDMHHCRYLP-NTISSMGPSA-N
XLogP2.66
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 69185358
N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide
CID 143211671
[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 57463709
3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid
CID 72851474
1-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110686098
(4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride
CID 91800711
ethane;(1-methylpiperidin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 171069680
[(3R)-1-methylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 96588049
[4-(4-fluorophenyl)piperazin-1-yl]-(1-phenylpiperidin-4-yl)methanone
CID 17152277
[4-(1,3-dihydroisoindol-2-yl)cyclohexyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 24901057
[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 11486272
(4-phenylpiperazin-1-yl)-[1-(2-phenylpropyl)piperidin-4-yl]methanone
CID 3781399

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one?
The IUPAC name of [(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one (CID 143211663) is [(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one.
What is the SMILES notation for [(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one?
The canonical SMILES for [(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one is CC(C)=O.CC(C)N1CCN(C(=O)[C@H]2CCN(c3ccccc3)C2)CC1.
What is the InChIKey of [(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one?
The InChIKey is XPHORDMHHCRYLP-NTISSMGPSA-N. The full InChI is InChI=1S/C18H27N3O.C3H6O/c1-15(2)19-10-12-20(13-11-19)18(22)16-8-9-21(14-16)17-6-4-3-5-7-17;1-3(2)4/h3-7,15-16H,8-14H2,1-2H3;1-2H3/t16-;/m0./s1.
What are the key properties of [(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one?
[(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one has a molecular weight of 359.51 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one is sourced from PubChem (CID 143211663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).