[(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone

C18H23N3O — CID 124591383

IUPAC[(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cccn2CCc2ccccc2)CCN1
InChIInChI=1S/C18H23N3O/c1-15-14-21(13-10-19-15)18(22)17-8-5-11-20(17)12-9-16-6-3-2-4-7-16/h2-8,11,15,19H,9-10,12-14H2,1H3/t15-/m0/s1
InChIKeyQRMOGLNASOKKBC-HNNXBMFYSA-N
MW297.40 g/mol
LogP2.16
Rot. Bonds4

About [(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone

[(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone (PubChem CID 124591383) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is [(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone
PubChem CID124591383
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name[(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cccn2CCc2ccccc2)CCN1
InChIInChI=1S/C18H23N3O/c1-15-14-21(13-10-19-15)18(22)17-8-5-11-20(17)12-9-16-6-3-2-4-7-16/h2-8,11,15,19H,9-10,12-14H2,1H3/t15-/m0/s1
InChIKeyQRMOGLNASOKKBC-HNNXBMFYSA-N
XLogP2.16
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methylpiperazin-1-yl)-(1-methylpyrrol-2-yl)methanone
CID 65416595
(3-methylpiperazin-1-yl)-(1-methylpyrrol-2-yl)methanone;hydrochloride
CID 119580519
1-(3-methylpiperazin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119260845
2-[4-[1-(2-phenylethyl)pyrrole-2-carbonyl]morpholin-2-yl]acetic acid
CID 119247831
[1-(2-phenylethyl)pyrrol-2-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95287919
(3S)-3-methyl-1-(2-phenylethyl)piperazine
CID 95243884
piperazin-1-yl-(1-propylpyrrol-2-yl)methanone
CID 43639000
(4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone
CID 86876351
(2-ethoxyphenyl)-[4-[1-(2-phenylethyl)pyrrole-2-carbonyl]piperazin-1-yl]methanone
CID 86876337
furan-2-yl-(3-methylpiperazin-1-yl)methanone
CID 64980953
(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
[(3S)-3-methylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 81428793

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone?
The IUPAC name of [(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone (CID 124591383) is [(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for [(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone?
The canonical SMILES for [(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone is C[C@H]1CN(C(=O)c2cccn2CCc2ccccc2)CCN1.
What is the InChIKey of [(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone?
The InChIKey is QRMOGLNASOKKBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-15-14-21(13-10-19-15)18(22)17-8-5-11-20(17)12-9-16-6-3-2-4-7-16/h2-8,11,15,19H,9-10,12-14H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone?
[(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone has a molecular weight of 297.40 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 124591383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).