1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride

C18H29ClN4O2 — CID 120997022

IUPAC1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride
SMILESCCc1c(C(=O)N2CCC(N3CCNCC3)C2)[nH]c(C)c1C(C)=O.Cl
InChIInChI=1S/C18H28N4O2.ClH/c1-4-15-16(13(3)23)12(2)20-17(15)18(24)22-8-5-14(11-22)21-9-6-19-7-10-21;/h14,19-20H,4-11H2,1-3H3;1H
InChIKeyLQJPLXNTROMECO-UHFFFAOYSA-N
MW368.91 g/mol
LogP1.63
Rot. Bonds4

About 1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride

1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride (PubChem CID 120997022) has the molecular formula C18H29ClN4O2 and a molecular weight of 368.91 g/mol. Its IUPAC name is 1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride
PubChem CID120997022
Molecular FormulaC18H29ClN4O2
Molecular Weight368.91 g/mol
Exact Mass368.20
IUPAC Name1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride
SMILESCCc1c(C(=O)N2CCC(N3CCNCC3)C2)[nH]c(C)c1C(C)=O.Cl
InChIInChI=1S/C18H28N4O2.ClH/c1-4-15-16(13(3)23)12(2)20-17(15)18(24)22-8-5-14(11-22)21-9-6-19-7-10-21;/h14,19-20H,4-11H2,1-3H3;1H
InChIKeyLQJPLXNTROMECO-UHFFFAOYSA-N
XLogP1.63
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119485122
1-[4-ethyl-2-methyl-5-[4-(methylamino)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 119561742
1-[4-ethyl-2-methyl-5-(2-methylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119471669
1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120819242
1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
CID 120659774
1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 119637574
1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
CID 119663008
4-acetyl-3-ethyl-5-methyl-N-pyrrolidin-3-yl-1H-pyrrole-2-carboxamide
CID 119451704
1-[5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)thiophen-2-yl]ethanone;hydrochloride
CID 120997297
1-[5-(3-aminopiperidine-1-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 119379882
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
(2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119366078

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride (CID 120997022) is 1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride is CCc1c(C(=O)N2CCC(N3CCNCC3)C2)[nH]c(C)c1C(C)=O.Cl.
What is the InChIKey of 1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride?
The InChIKey is LQJPLXNTROMECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.ClH/c1-4-15-16(13(3)23)12(2)20-17(15)18(24)22-8-5-14(11-22)21-9-6-19-7-10-21;/h14,19-20H,4-11H2,1-3H3;1H.
What are the key properties of 1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride?
1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride is sourced from PubChem (CID 120997022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).