phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate

C18H21N3O3 — CID 110803602

IUPACphenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate
SMILESCn1ccc(CC(=O)N2CCN(C(=O)Oc3ccccc3)CC2)c1
InChIInChI=1S/C18H21N3O3/c1-19-8-7-15(14-19)13-17(22)20-9-11-21(12-10-20)18(23)24-16-5-3-2-4-6-16/h2-8,14H,9-13H2,1H3
InChIKeyNMWKKMVYLGQMOQ-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.91
Rot. Bonds3

About phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate

phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate (PubChem CID 110803602) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate
PubChem CID110803602
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namephenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate
SMILESCn1ccc(CC(=O)N2CCN(C(=O)Oc3ccccc3)CC2)c1
InChIInChI=1S/C18H21N3O3/c1-19-8-7-15(14-19)13-17(22)20-9-11-21(12-10-20)18(23)24-16-5-3-2-4-6-16/h2-8,14H,9-13H2,1H3
InChIKeyNMWKKMVYLGQMOQ-UHFFFAOYSA-N
XLogP1.91
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768949
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110804329
phenyl 4-propanoylpiperazine-1-carboxylate
CID 46228295
N-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxamide
CID 110813034
2-(1-methylpyrrol-3-yl)-1-piperazin-1-ylethanone
CID 82283489
2,2-dimethyl-1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110801545
1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one
CID 82472618
1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815895
1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110816557
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768939
phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809201
2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808246

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate (CID 110803602) is phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate is Cn1ccc(CC(=O)N2CCN(C(=O)Oc3ccccc3)CC2)c1.
What is the InChIKey of phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is NMWKKMVYLGQMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-19-8-7-15(14-19)13-17(22)20-9-11-21(12-10-20)18(23)24-16-5-3-2-4-6-16/h2-8,14H,9-13H2,1H3.
What are the key properties of phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate?
phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 110803602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).