3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride

C20H30ClN3O2 — CID 119542482

IUPAC3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCNCC1CCN(C(=O)C2CCN(c3ccc(C(C)C)cc3)C2=O)C1.Cl
InChIInChI=1S/C20H29N3O2.ClH/c1-14(2)16-4-6-17(7-5-16)23-11-9-18(20(23)25)19(24)22-10-8-15(13-22)12-21-3;/h4-7,14-15,18,21H,8-13H2,1-3H3;1H
InChIKeyWMJDMWGWYKYQCJ-UHFFFAOYSA-N
MW379.93 g/mol
LogP2.65
Rot. Bonds5

About 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride

3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 119542482) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride
PubChem CID119542482
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Name3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCNCC1CCN(C(=O)C2CCN(c3ccc(C(C)C)cc3)C2=O)C1.Cl
InChIInChI=1S/C20H29N3O2.ClH/c1-14(2)16-4-6-17(7-5-16)23-11-9-18(20(23)25)19(24)22-10-8-15(13-22)12-21-3;/h4-7,14-15,18,21H,8-13H2,1-3H3;1H
InChIKeyWMJDMWGWYKYQCJ-UHFFFAOYSA-N
XLogP2.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 52.65
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

3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 119547074
3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 119564103
2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid
CID 125134124
1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119167948
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 120819107
3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119257620
[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541142
N-(2-methylpropyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42853497
2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 119172571
N-(3-aminopropyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119409081
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110903002
N-(1-aminopropan-2-yl)-N-methyl-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119585315

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride (CID 119542482) is 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride is CNCC1CCN(C(=O)C2CCN(c3ccc(C(C)C)cc3)C2=O)C1.Cl.
What is the InChIKey of 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is WMJDMWGWYKYQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.ClH/c1-14(2)16-4-6-17(7-5-16)23-11-9-18(20(23)25)19(24)22-10-8-15(13-22)12-21-3;/h4-7,14-15,18,21H,8-13H2,1-3H3;1H.
What are the key properties of 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride?
3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 379.93 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 119542482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).