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

C15H24ClN3O2 — CID 119485122

IUPAC1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
SMILESCCc1c(C(=O)N2CCC(CN)C2)[nH]c(C)c1C(C)=O.Cl
InChIInChI=1S/C15H23N3O2.ClH/c1-4-12-13(10(3)19)9(2)17-14(12)15(20)18-6-5-11(7-16)8-18;/h11,17H,4-8,16H2,1-3H3;1H
InChIKeyMELRGGIAVMTUCU-UHFFFAOYSA-N
MW313.83 g/mol
LogP1.93
Rot. Bonds4

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

1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride (PubChem CID 119485122) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
PubChem CID119485122
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
SMILESCCc1c(C(=O)N2CCC(CN)C2)[nH]c(C)c1C(C)=O.Cl
InChIInChI=1S/C15H23N3O2.ClH/c1-4-12-13(10(3)19)9(2)17-14(12)15(20)18-6-5-11(7-16)8-18;/h11,17H,4-8,16H2,1-3H3;1H
InChIKeyMELRGGIAVMTUCU-UHFFFAOYSA-N
XLogP1.93
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120997022
1-[4-ethyl-2-methyl-5-[4-(methylamino)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 119561742
1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120819242
1-[5-(3-aminopiperidine-1-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 119379882
1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
CID 119663008
(3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952217
1-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120743049
1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 119637574
(2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119366078
1-[5-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119623871
1-[4-ethyl-2-methyl-5-(2-methylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119471669
1-(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-N-(2-aminoethyl)piperidine-3-carboxamide
CID 119481082

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride?
The IUPAC name of 1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride (CID 119485122) is 1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride is CCc1c(C(=O)N2CCC(CN)C2)[nH]c(C)c1C(C)=O.Cl.
What is the InChIKey of 1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride?
The InChIKey is MELRGGIAVMTUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.ClH/c1-4-12-13(10(3)19)9(2)17-14(12)15(20)18-6-5-11(7-16)8-18;/h11,17H,4-8,16H2,1-3H3;1H.
What are the key properties of 1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride?
1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride has a molecular weight of 313.83 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride is sourced from PubChem (CID 119485122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).