1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride

C17H28ClN3O2 — CID 120819242

IUPAC1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
SMILESCCc1c(C(=O)N2CCC(N)C(C)(C)C2)[nH]c(C)c1C(C)=O.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-6-12-14(11(3)21)10(2)19-15(12)16(22)20-8-7-13(18)17(4,5)9-20;/h13,19H,6-9,18H2,1-5H3;1H
InChIKeyHSQDRNVQCLAAEJ-UHFFFAOYSA-N
MW341.88 g/mol
LogP2.71
Rot. Bonds3

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

1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride (PubChem CID 120819242) has the molecular formula C17H28ClN3O2 and a molecular weight of 341.88 g/mol. Its IUPAC name is 1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
PubChem CID120819242
Molecular FormulaC17H28ClN3O2
Molecular Weight341.88 g/mol
Exact Mass341.19
IUPAC Name1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
SMILESCCc1c(C(=O)N2CCC(N)C(C)(C)C2)[nH]c(C)c1C(C)=O.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-6-12-14(11(3)21)10(2)19-15(12)16(22)20-8-7-13(18)17(4,5)9-20;/h13,19H,6-9,18H2,1-5H3;1H
InChIKeyHSQDRNVQCLAAEJ-UHFFFAOYSA-N
XLogP2.71
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride with MolForge

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Related Compounds

1-[4-ethyl-2-methyl-5-[4-(methylamino)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 119561742
1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119485122
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
(3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952217
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 120817656
1-[5-(3-aminopiperidine-1-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 119379882
5-(3,3-diethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrole-3-carboxamide
CID 154779316
1-[5-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119623871
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone
CID 120817657
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-methyl-1H-pyrrol-3-yl)methanone;hydrochloride
CID 120816623
1-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 120804323
N-[1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 52671099

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride?
The IUPAC name of 1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride (CID 120819242) is 1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride is CCc1c(C(=O)N2CCC(N)C(C)(C)C2)[nH]c(C)c1C(C)=O.Cl.
What is the InChIKey of 1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride?
The InChIKey is HSQDRNVQCLAAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.ClH/c1-6-12-14(11(3)21)10(2)19-15(12)16(22)20-8-7-13(18)17(4,5)9-20;/h13,19H,6-9,18H2,1-5H3;1H.
What are the key properties of 1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride?
1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride has a molecular weight of 341.88 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride is sourced from PubChem (CID 120819242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).