(2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone

C28H27N3O2 — CID 68986894

IUPAC(2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone
SMILESO=C(c1cccn1-c1ccccc1Oc1ccccc1)N1CCNCC1Cc1ccccc1
InChIInChI=1S/C28H27N3O2/c32-28(30-19-17-29-21-23(30)20-22-10-3-1-4-11-22)26-15-9-18-31(26)25-14-7-8-16-27(25)33-24-12-5-2-6-13-24/h1-16,18,23,29H,17,19-21H2
InChIKeyJHZJPBCCIBNFDW-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.93
Rot. Bonds6

About (2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone

(2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone (PubChem CID 68986894) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone
PubChem CID68986894
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name(2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone
SMILESO=C(c1cccn1-c1ccccc1Oc1ccccc1)N1CCNCC1Cc1ccccc1
InChIInChI=1S/C28H27N3O2/c32-28(30-19-17-29-21-23(30)20-22-10-3-1-4-11-22)26-15-9-18-31(26)25-14-7-8-16-27(25)33-24-12-5-2-6-13-24/h1-16,18,23,29H,17,19-21H2
InChIKeyJHZJPBCCIBNFDW-UHFFFAOYSA-N
XLogP4.93
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-benzylpiperazin-1-yl)-2-(2-phenoxyphenyl)ethanone
CID 68668878
1-[(2R)-2-benzylpiperazin-1-yl]-3-(2-phenoxyphenyl)propan-1-one
CID 16752759
(2S)-2-benzylpiperazine-1-carboxylic acid
CID 141413078
[(2R)-2-benzylpiperazin-1-yl]-(2-phenylpyrazol-3-yl)methanone
CID 25265689
(2-benzylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 76587190
ethyl 2-benzylpiperazine-1-carboxylate
CID 70103496
[(2R)-2-benzylpiperazin-1-yl]-(2-phenylphenyl)methanone
CID 25265687
[(2S)-2-benzylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 151542372
prop-2-enyl 2-benzylpiperazine-1-carboxylate
CID 82245927
2-amino-1-(2-benzylpiperazin-1-yl)-3-hydroxypropan-1-one
CID 110480760
3-(2-benzylphenyl)-1-(2-benzylpiperazin-1-yl)propan-1-one
CID 68669114
[(2R)-2-benzylpiperazin-1-yl]-(3,4-diphenylthiophen-2-yl)methanone
CID 59325062

Frequently Asked Questions

What is the IUPAC name of (2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone?
The IUPAC name of (2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone (CID 68986894) is (2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone.
What is the SMILES notation for (2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone?
The canonical SMILES for (2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone is O=C(c1cccn1-c1ccccc1Oc1ccccc1)N1CCNCC1Cc1ccccc1.
What is the InChIKey of (2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone?
The InChIKey is JHZJPBCCIBNFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c32-28(30-19-17-29-21-23(30)20-22-10-3-1-4-11-22)26-15-9-18-31(26)25-14-7-8-16-27(25)33-24-12-5-2-6-13-24/h1-16,18,23,29H,17,19-21H2.
What are the key properties of (2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone?
(2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone has a molecular weight of 437.54 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylpiperazin-1-yl)-[1-(2-phenoxyphenyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 68986894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).