[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C19H27ClN4O2 — CID 119542408

IUPAC[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccccc2-c2nc(C(C)(C)C)no2)C1.Cl
InChIInChI=1S/C19H26N4O2.ClH/c1-19(2,3)18-21-16(25-22-18)14-7-5-6-8-15(14)17(24)23-10-9-13(12-23)11-20-4;/h5-8,13,20H,9-12H2,1-4H3;1H
InChIKeyZFKPDDDMZUPZRO-UHFFFAOYSA-N
MW378.90 g/mol
LogP3.14
Rot. Bonds4

About [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119542408) has the molecular formula C19H27ClN4O2 and a molecular weight of 378.90 g/mol. Its IUPAC name is [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119542408
Molecular FormulaC19H27ClN4O2
Molecular Weight378.90 g/mol
Exact Mass378.18
IUPAC Name[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccccc2-c2nc(C(C)(C)C)no2)C1.Cl
InChIInChI=1S/C19H26N4O2.ClH/c1-19(2,3)18-21-16(25-22-18)14-7-5-6-8-15(14)17(24)23-10-9-13(12-23)11-20-4;/h5-8,13,20H,9-12H2,1-4H3;1H
InChIKeyZFKPDDDMZUPZRO-UHFFFAOYSA-N
XLogP3.14
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119791
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 124612845
[3-(methylamino)piperidin-1-yl]-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methanone;hydrochloride
CID 119490513
2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
CID 61403916
(3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627904
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539864
[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 139012091
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541145
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 124613094
(2-cyclopropylquinolin-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119540094
N-[2-(aminomethyl)cyclopentyl]-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzamide;hydrochloride
CID 119605262

Frequently Asked Questions

What is the IUPAC name of [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119542408) is [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CNCC1CCN(C(=O)c2ccccc2-c2nc(C(C)(C)C)no2)C1.Cl.
What is the InChIKey of [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is ZFKPDDDMZUPZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.ClH/c1-19(2,3)18-21-16(25-22-18)14-7-5-6-8-15(14)17(24)23-10-9-13(12-23)11-20-4;/h5-8,13,20H,9-12H2,1-4H3;1H.
What are the key properties of [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 378.90 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119542408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).