[(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone

C18H23N3O2 — CID 97093981

IUPAC[(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone
SMILESCOc1ccccc1-c1c[nH]cc1C(=O)N1CCN(C)C[C@@H]1C
InChIInChI=1S/C18H23N3O2/c1-13-12-20(2)8-9-21(13)18(22)16-11-19-10-15(16)14-6-4-5-7-17(14)23-3/h4-7,10-11,13,19H,8-9,12H2,1-3H3/t13-/m0/s1
InChIKeyVXAWGMKMSVCNLG-ZDUSSCGKSA-N
MW313.40 g/mol
LogP2.47
Rot. Bonds3

About [(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone

[(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone (PubChem CID 97093981) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone
PubChem CID97093981
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name[(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone
SMILESCOc1ccccc1-c1c[nH]cc1C(=O)N1CCN(C)C[C@@H]1C
InChIInChI=1S/C18H23N3O2/c1-13-12-20(2)8-9-21(13)18(22)16-11-19-10-15(16)14-6-4-5-7-17(14)23-3/h4-7,10-11,13,19H,8-9,12H2,1-3H3/t13-/m0/s1
InChIKeyVXAWGMKMSVCNLG-ZDUSSCGKSA-N
XLogP2.47
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone?
The IUPAC name of [(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone (CID 97093981) is [(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone.
What is the SMILES notation for [(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone?
The canonical SMILES for [(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone is COc1ccccc1-c1c[nH]cc1C(=O)N1CCN(C)C[C@@H]1C.
What is the InChIKey of [(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone?
The InChIKey is VXAWGMKMSVCNLG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-12-20(2)8-9-21(13)18(22)16-11-19-10-15(16)14-6-4-5-7-17(14)23-3/h4-7,10-11,13,19H,8-9,12H2,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone?
[(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone has a molecular weight of 313.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone is sourced from PubChem (CID 97093981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).