3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride

C18H26ClN3O2 — CID 119633147

IUPAC3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCc1cc(C)cc(N2CCC(C(=O)N3CCCC3CN)C2=O)c1.Cl
InChIInChI=1S/C18H25N3O2.ClH/c1-12-8-13(2)10-15(9-12)21-7-5-16(18(21)23)17(22)20-6-3-4-14(20)11-19;/h8-10,14,16H,3-7,11,19H2,1-2H3;1H
InChIKeyNIPKUUJTZGVATR-UHFFFAOYSA-N
MW351.88 g/mol
LogP2.03
Rot. Bonds3

About 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride

3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 119633147) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride
PubChem CID119633147
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Name3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCc1cc(C)cc(N2CCC(C(=O)N3CCCC3CN)C2=O)c1.Cl
InChIInChI=1S/C18H25N3O2.ClH/c1-12-8-13(2)10-15(9-12)21-7-5-16(18(21)23)17(22)20-6-3-4-14(20)11-19;/h8-10,14,16H,3-7,11,19H2,1-2H3;1H
InChIKeyNIPKUUJTZGVATR-UHFFFAOYSA-N
XLogP2.03
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 124694739
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride
CID 119631172
(3S)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 124695127
N-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide
CID 119481119
N-(3-amino-2,2-dimethylpropyl)-1-(3,5-dimethylphenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119655180
(3R)-1-(3,5-dimethylphenyl)-2-oxo-N-piperidin-1-ylpyrrolidine-3-carboxamide
CID 99602181
N-(2-amino-1-cyclopropylethyl)-1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 119615757
2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346411
1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one
CID 91643063
(2S)-1-[(3R)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 99701725
(2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 99701726
4-[2-(aminomethyl)piperidine-1-carbonyl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one;hydrochloride
CID 119466766

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride (CID 119633147) is 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride is Cc1cc(C)cc(N2CCC(C(=O)N3CCCC3CN)C2=O)c1.Cl.
What is the InChIKey of 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is NIPKUUJTZGVATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2.ClH/c1-12-8-13(2)10-15(9-12)21-7-5-16(18(21)23)17(22)20-6-3-4-14(20)11-19;/h8-10,14,16H,3-7,11,19H2,1-2H3;1H.
What are the key properties of 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride?
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 351.88 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 119633147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).