2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone

C21H25N3O3 — CID 110815910

IUPAC2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1cc[nH]c1)N1CCN(C(=O)Cc2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C21H25N3O3/c25-20(13-16-3-4-19-18(12-16)2-1-11-27-19)23-7-9-24(10-8-23)21(26)14-17-5-6-22-15-17/h3-6,12,15,22H,1-2,7-11,13-14H2
InChIKeyCGXJMZJYONPAQG-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.80
Rot. Bonds4

About 2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone

2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone (PubChem CID 110815910) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
PubChem CID110815910
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1cc[nH]c1)N1CCN(C(=O)Cc2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C21H25N3O3/c25-20(13-16-3-4-19-18(12-16)2-1-11-27-19)23-7-9-24(10-8-23)21(26)14-17-5-6-22-15-17/h3-6,12,15,22H,1-2,7-11,13-14H2
InChIKeyCGXJMZJYONPAQG-UHFFFAOYSA-N
XLogP1.80
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]ethanone
CID 110815539
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816888
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 96669750
1-[4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806382
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110801709
2-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110771138
ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate
CID 110771148
2-(1H-pyrrol-3-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815904
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110807578
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816528
4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110813111
2-(3,4-dihydro-2H-chromen-6-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110771158

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone (CID 110815910) is 2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone is O=C(Cc1cc[nH]c1)N1CCN(C(=O)Cc2ccc3c(c2)CCCO3)CC1.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone?
The InChIKey is CGXJMZJYONPAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-20(13-16-3-4-19-18(12-16)2-1-11-27-19)23-7-9-24(10-8-23)21(26)14-17-5-6-22-15-17/h3-6,12,15,22H,1-2,7-11,13-14H2.
What are the key properties of 2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone?
2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone has a molecular weight of 367.45 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 110815910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).