2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone

C18H27N3O2 — CID 111123249

IUPAC2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1CN1CCN(C(=O)CN2CC[C@H](O)C2)CC1
InChIInChI=1S/C18H27N3O2/c1-15-4-2-3-5-16(15)12-19-8-10-21(11-9-19)18(23)14-20-7-6-17(22)13-20/h2-5,17,22H,6-14H2,1H3/t17-/m0/s1
InChIKeyMIZHZUOFODHIRC-KRWDZBQOSA-N
MW317.43 g/mol
LogP0.71
Rot. Bonds4

About 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone

2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 111123249) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID111123249
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1CN1CCN(C(=O)CN2CC[C@H](O)C2)CC1
InChIInChI=1S/C18H27N3O2/c1-15-4-2-3-5-16(15)12-19-8-10-21(11-9-19)18(23)14-20-7-6-17(22)13-20/h2-5,17,22H,6-14H2,1H3/t17-/m0/s1
InChIKeyMIZHZUOFODHIRC-KRWDZBQOSA-N
XLogP0.71
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111442669
2-[3-(methylamino)piperidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119920308
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]ethanone
CID 55494144
5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid
CID 122121188
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 78963394
2-(3-hydroxypyrrolidin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 62916160
2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 60525679
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55573054
1-(4-acetylpiperazin-1-yl)-2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 95303265
1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]piperidin-4-ol
CID 67960796
1-[[2-[[(2-methylphenyl)methylamino]methyl]phenyl]methyl]piperidin-4-ol
CID 111778128

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 111123249) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone is Cc1ccccc1CN1CCN(C(=O)CN2CC[C@H](O)C2)CC1.
What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is MIZHZUOFODHIRC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-15-4-2-3-5-16(15)12-19-8-10-21(11-9-19)18(23)14-20-7-6-17(22)13-20/h2-5,17,22H,6-14H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 317.43 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 111123249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).