1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one

C20H25N3O3 — CID 110814012

IUPAC1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCn1ccc(C(=O)N2CCN(C(=O)CCCOc3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O3/c1-21-10-9-17(16-21)20(25)23-13-11-22(12-14-23)19(24)8-5-15-26-18-6-3-2-4-7-18/h2-4,6-7,9-10,16H,5,8,11-15H2,1H3
InChIKeyPQFZAYAZAPONOZ-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.17
Rot. Bonds6

About 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one

1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one (PubChem CID 110814012) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one
PubChem CID110814012
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCn1ccc(C(=O)N2CCN(C(=O)CCCOc3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O3/c1-21-10-9-17(16-21)20(25)23-13-11-22(12-14-23)19(24)8-5-15-26-18-6-3-2-4-7-18/h2-4,6-7,9-10,16H,5,8,11-15H2,1H3
InChIKeyPQFZAYAZAPONOZ-UHFFFAOYSA-N
XLogP2.17
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 110802801
1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800670
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545712
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110365468
ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533307
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 108533628
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 39161575
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
CID 112792150

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one (CID 110814012) is 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one is Cn1ccc(C(=O)N2CCN(C(=O)CCCOc3ccccc3)CC2)c1.
What is the InChIKey of 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is PQFZAYAZAPONOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-21-10-9-17(16-21)20(25)23-13-11-22(12-14-23)19(24)8-5-15-26-18-6-3-2-4-7-18/h2-4,6-7,9-10,16H,5,8,11-15H2,1H3.
What are the key properties of 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one?
1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 355.44 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 110814012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).