3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride

C16H20Cl3N3O2 — CID 119631172

IUPAC3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride
SMILESCl.NCC1CCCN1C(=O)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C16H19Cl2N3O2.ClH/c17-13-4-3-10(8-14(13)18)21-7-5-12(16(21)23)15(22)20-6-1-2-11(20)9-19;/h3-4,8,11-12H,1-2,5-7,9,19H2;1H
InChIKeyUSPDIHMTFVDYDF-UHFFFAOYSA-N
MW392.71 g/mol
LogP2.72
Rot. Bonds3

About 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride

3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 119631172) has the molecular formula C16H20Cl3N3O2 and a molecular weight of 392.71 g/mol. Its IUPAC name is 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride
PubChem CID119631172
Molecular FormulaC16H20Cl3N3O2
Molecular Weight392.71 g/mol
Exact Mass391.06
IUPAC Name3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride
SMILESCl.NCC1CCCN1C(=O)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C16H19Cl2N3O2.ClH/c17-13-4-3-10(8-14(13)18)21-7-5-12(16(21)23)15(22)20-6-1-2-11(20)9-19;/h3-4,8,11-12H,1-2,5-7,9,19H2;1H
InChIKeyUSPDIHMTFVDYDF-UHFFFAOYSA-N
XLogP2.72
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.71
LogP ≤ 52.72
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-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride
CID 119633147
1-(3,4-dichlorophenyl)-3-(2-thiophen-2-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 71937937
N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119652751
1-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)-2-oxopyrrolidine-3-carboxamide
CID 110902862
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
CID 119468471
(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
1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 86896761
1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide
CID 86946017
[2-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-pyridinyl)methanone;dihydrochloride
CID 119632894
1-(3,4-dichlorophenyl)-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide
CID 119386103

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride (CID 119631172) is 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride is Cl.NCC1CCCN1C(=O)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is USPDIHMTFVDYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O2.ClH/c17-13-4-3-10(8-14(13)18)21-7-5-12(16(21)23)15(22)20-6-1-2-11(20)9-19;/h3-4,8,11-12H,1-2,5-7,9,19H2;1H.
What are the key properties of 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride?
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 392.71 g/mol, XLogP of 2.72, 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-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 119631172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).