1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone

C23H31N3O3 — CID 55825026

IUPAC1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone
SMILESCCCc1c(C(=O)N2CCN(CCOc3ccccc3)CC2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C23H31N3O3/c1-4-8-20-21(18(3)27)17(2)24-22(20)23(28)26-13-11-25(12-14-26)15-16-29-19-9-6-5-7-10-19/h5-7,9-10,24H,4,8,11-16H2,1-3H3
InChIKeyHABABCHEMGWMCJ-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.32
Rot. Bonds8

About 1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone

1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone (PubChem CID 55825026) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone
PubChem CID55825026
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone
SMILESCCCc1c(C(=O)N2CCN(CCOc3ccccc3)CC2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C23H31N3O3/c1-4-8-20-21(18(3)27)17(2)24-22(20)23(28)26-13-11-25(12-14-26)15-16-29-19-9-6-5-7-10-19/h5-7,9-10,24H,4,8,11-16H2,1-3H3
InChIKeyHABABCHEMGWMCJ-UHFFFAOYSA-N
XLogP3.32
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 55830279
1-[4-ethyl-2-methyl-5-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 76885270
1-[5-(3-aminopiperidine-1-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 119379882
(2-aminophenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 119946208
1-[5-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119623871
1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 112839829
(5-chloro-1,3-dimethylpyrazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 24610345
1-[2-methyl-5-[4-[(3R)-oxolan-3-yl]piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone
CID 97028010
(2-methoxyphenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 86977364
1-[2,4-dimethyl-5-(4-phenoxypiperidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 47071181
[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 110638188
1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120655497

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone (CID 55825026) is 1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone is CCCc1c(C(=O)N2CCN(CCOc3ccccc3)CC2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is HABABCHEMGWMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-4-8-20-21(18(3)27)17(2)24-22(20)23(28)26-13-11-25(12-14-26)15-16-29-19-9-6-5-7-10-19/h5-7,9-10,24H,4,8,11-16H2,1-3H3.
What are the key properties of 1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone?
1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 397.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 55825026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).